FMO DATABASE

FMODB ID: QNN4Y

Calculation Name: 5EFR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EFR

Chain ID: A

ChEMBL ID:

UniProt ID: G2SES0

Base Structure: X-ray

Registration Date: 2023-09-27

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	403
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6663680.703407
FMO2-HF: Nuclear repulsion	6498962.746666
FMO2-HF: Total energy	-164717.956741
FMO2-MP2: Total energy	-165207.32331

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:302:SER)

Summations of interaction energy for fragment #1(A:302:SER)

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.
-6.274	-3.788	0.093	-0.961	-1.616	0

Interaction energy analysis for fragmet #1(A:302:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.034

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].
3	A	304	TYR	0	0.000	0.002	3.184	0.062	2.401	0.095	-0.942	-1.492
4	A	305	ILE	0	-0.033	-0.001	6.494	0.185	0.185	0.000	0.000	0.000
5	A	306	ARG	1	0.882	0.923	10.093	0.472	0.472	0.000	0.000	0.000
6	A	307	ASN	0	-0.008	-0.007	12.877	0.040	0.040	0.000	0.000	0.000
7	A	308	ILE	0	-0.005	-0.010	14.227	0.000	0.000	0.000	0.000	0.000
8	A	309	GLU	-1	-0.844	-0.889	17.243	-0.157	-0.157	0.000	0.000	0.000
9	A	310	TRP	0	-0.033	-0.035	19.430	0.043	0.043	0.000	0.000	0.000
10	A	311	GLU	-1	-0.863	-0.925	23.081	-0.044	-0.044	0.000	0.000	0.000
11	A	312	GLY	0	0.028	0.013	25.881	0.016	0.016	0.000	0.000	0.000
12	A	313	ASN	0	-0.124	-0.062	26.681	0.008	0.008	0.000	0.000	0.000
13	A	314	THR	0	-0.023	-0.041	28.963	-0.012	-0.012	0.000	0.000	0.000
14	A	315	VAL	0	-0.109	-0.043	31.657	-0.003	-0.003	0.000	0.000	0.000
15	A	316	PHE	0	-0.028	-0.020	27.989	0.001	0.001	0.000	0.000	0.000
16	A	317	PRO	0	0.031	0.021	28.417	-0.002	-0.002	0.000	0.000	0.000
17	A	318	ASP	-1	-0.715	-0.870	23.900	-0.034	-0.034	0.000	0.000	0.000
18	A	319	GLU	-1	-0.926	-0.964	23.446	-0.053	-0.053	0.000	0.000	0.000
19	A	320	ALA	0	-0.033	-0.019	23.496	0.009	0.009	0.000	0.000	0.000
20	A	321	LEU	0	0.011	0.014	22.541	0.019	0.019	0.000	0.000	0.000
21	A	322	THR	0	0.006	-0.002	18.163	0.017	0.017	0.000	0.000	0.000
22	A	323	GLU	-1	-0.935	-0.976	19.038	0.049	0.049	0.000	0.000	0.000
23	A	324	ALA	0	-0.025	0.005	20.498	0.022	0.022	0.000	0.000	0.000
24	A	325	LEU	0	-0.004	0.003	15.781	0.040	0.040	0.000	0.000	0.000
25	A	326	GLY	0	-0.037	-0.005	16.304	0.061	0.061	0.000	0.000	0.000
26	A	327	PHE	0	-0.068	-0.036	9.716	0.046	0.046	0.000	0.000	0.000
27	A	328	LYS	1	0.896	0.946	13.107	-0.039	-0.039	0.000	0.000	0.000
28	A	329	LYS	1	0.870	0.957	12.127	0.383	0.383	0.000	0.000	0.000
29	A	330	GLY	0	0.052	-0.004	10.324	0.051	0.051	0.000	0.000	0.000
30	A	331	ASP	-1	-0.904	-0.935	8.768	-0.178	-0.178	0.000	0.000	0.000
31	A	332	PRO	0	-0.002	-0.016	4.416	-0.354	-0.306	-0.001	-0.008	-0.038
32	A	333	PHE	0	0.015	-0.001	5.099	0.445	0.445	0.000	0.000	0.000
33	A	334	ASN	0	-0.016	-0.015	5.624	0.675	0.675	0.000	0.000	0.000
34	A	335	ARG	1	0.930	0.954	8.195	-1.169	-1.169	0.000	0.000	0.000
35	A	336	LYS	1	0.954	0.992	10.508	-0.825	-0.825	0.000	0.000	0.000
36	A	337	LYS	1	0.869	0.930	11.535	-0.421	-0.421	0.000	0.000	0.000
37	A	338	LEU	0	0.002	0.003	12.107	-0.088	-0.088	0.000	0.000	0.000
38	A	339	GLU	-1	-0.806	-0.903	13.817	0.595	0.595	0.000	0.000	0.000
39	A	340	GLU	-1	-0.930	-0.973	16.285	0.448	0.448	0.000	0.000	0.000
40	A	341	ASN	0	-0.040	-0.026	16.358	-0.041	-0.041	0.000	0.000	0.000
41	A	342	LEU	0	0.015	0.029	17.686	-0.046	-0.046	0.000	0.000	0.000
42	A	343	TYR	0	0.003	0.017	18.839	-0.017	-0.017	0.000	0.000	0.000
43	A	344	GLY	0	0.021	0.007	21.233	-0.027	-0.027	0.000	0.000	0.000
44	A	345	ASN	0	-0.021	0.004	20.434	0.020	0.020	0.000	0.000	0.000
45	A	346	LYS	1	0.933	0.945	21.988	-0.365	-0.365	0.000	0.000	0.000
46	A	347	ARG	1	0.893	0.946	21.589	-0.212	-0.212	0.000	0.000	0.000
47	A	348	SER	0	-0.017	-0.019	25.607	-0.014	-0.014	0.000	0.000	0.000
48	A	349	THR	0	0.002	-0.010	22.819	-0.008	-0.008	0.000	0.000	0.000
49	A	350	ASP	-1	-0.795	-0.852	21.731	0.187	0.187	0.000	0.000	0.000
50	A	351	VAL	0	0.061	0.019	20.884	-0.017	-0.017	0.000	0.000	0.000
51	A	352	SER	0	-0.006	-0.026	23.418	-0.018	-0.018	0.000	0.000	0.000
52	A	353	SER	0	-0.068	-0.063	25.449	-0.013	-0.013	0.000	0.000	0.000
53	A	354	LEU	0	-0.019	0.007	25.542	-0.012	-0.012	0.000	0.000	0.000
54	A	355	TYR	0	-0.042	-0.047	26.899	-0.012	-0.012	0.000	0.000	0.000
55	A	356	MET	0	-0.050	-0.019	28.182	0.000	0.000	0.000	0.000	0.000
56	A	357	ASN	0	-0.035	-0.012	30.088	0.000	0.000	0.000	0.000	0.000
57	A	358	ARG	1	0.884	0.946	32.267	-0.057	-0.057	0.000	0.000	0.000
58	A	359	GLY	0	0.082	0.043	34.873	-0.007	-0.007	0.000	0.000	0.000
59	A	360	TYR	0	-0.014	0.006	32.290	-0.001	-0.001	0.000	0.000	0.000
60	A	361	MET	0	-0.032	-0.013	32.195	0.006	0.006	0.000	0.000	0.000
61	A	362	LEU	0	-0.038	-0.027	32.363	0.009	0.009	0.000	0.000	0.000
62	A	363	PHE	0	0.015	0.019	24.817	0.001	0.001	0.000	0.000	0.000
63	A	364	ARG	1	0.841	0.904	25.462	-0.124	-0.124	0.000	0.000	0.000
64	A	365	ALA	0	0.012	0.017	22.205	-0.016	-0.016	0.000	0.000	0.000
65	A	366	GLU	-1	-0.821	-0.909	21.733	0.195	0.195	0.000	0.000	0.000
66	A	367	PRO	0	-0.044	-0.010	16.289	-0.024	-0.024	0.000	0.000	0.000
67	A	368	THR	0	-0.021	-0.014	17.015	0.011	0.011	0.000	0.000	0.000
68	A	369	ILE	0	-0.013	-0.010	10.397	-0.022	-0.022	0.000	0.000	0.000
69	A	370	ARG	1	0.841	0.902	13.221	0.139	0.139	0.000	0.000	0.000
70	A	371	VAL	0	0.026	0.029	8.751	-0.070	-0.070	0.000	0.000	0.000
71	A	372	VAL	0	-0.059	-0.020	11.201	0.061	0.061	0.000	0.000	0.000
72	A	373	GLY	0	0.011	0.006	11.996	-0.022	-0.022	0.000	0.000	0.000
73	A	374	GLY	0	-0.028	-0.023	8.959	-0.105	-0.105	0.000	0.000	0.000
74	A	375	ASP	-1	-0.846	-0.936	4.578	-5.928	-5.829	-0.001	-0.011	-0.086
75	A	376	SER	0	-0.057	-0.022	6.775	-0.155	-0.155	0.000	0.000	0.000
76	A	377	LEU	0	-0.027	-0.017	7.572	0.189	0.189	0.000	0.000	0.000
77	A	378	ASP	-1	-0.796	-0.898	9.910	-0.421	-0.421	0.000	0.000	0.000
78	A	379	LEU	0	-0.060	-0.031	11.213	0.093	0.093	0.000	0.000	0.000
79	A	380	HIS	0	0.001	-0.007	14.762	-0.052	-0.052	0.000	0.000	0.000
80	A	381	PHE	0	-0.021	-0.016	15.565	0.059	0.059	0.000	0.000	0.000
81	A	382	ASP	-1	-0.800	-0.872	20.587	0.013	0.013	0.000	0.000	0.000
82	A	383	VAL	0	-0.057	-0.044	24.076	0.025	0.025	0.000	0.000	0.000
83	A	384	TYR	0	-0.023	-0.003	26.250	-0.012	-0.012	0.000	0.000	0.000
84	A	385	GLU	-1	-0.704	-0.820	29.501	0.044	0.044	0.000	0.000	0.000
85	A	386	GLY	0	0.017	0.004	31.513	0.007	0.007	0.000	0.000	0.000
86	A	387	ASP	-1	-0.856	-0.949	34.794	0.040	0.040	0.000	0.000	0.000
87	A	388	VAL	0	-0.049	-0.011	36.723	0.006	0.006	0.000	0.000	0.000
88	A	389	PHE	0	-0.030	-0.020	37.514	-0.002	-0.002	0.000	0.000	0.000
89	A	390	GLU	-1	-0.936	-0.961	39.925	0.048	0.048	0.000	0.000	0.000
90	A	391	PHE	0	-0.007	-0.011	38.382	0.003	0.003	0.000	0.000	0.000
91	A	392	GLY	0	0.026	0.017	43.281	-0.004	-0.004	0.000	0.000	0.000
92	A	393	THR	0	-0.052	-0.043	46.511	-0.002	-0.002	0.000	0.000	0.000
93	A	394	ILE	0	0.014	0.020	43.806	0.004	0.004	0.000	0.000	0.000
94	A	395	ASN	0	-0.017	-0.015	47.104	-0.006	-0.006	0.000	0.000	0.000
95	A	396	ILE	0	-0.014	-0.010	47.256	0.004	0.004	0.000	0.000	0.000
96	A	397	VAL	0	-0.019	-0.011	47.996	-0.003	-0.003	0.000	0.000	0.000
97	A	398	GLY	0	0.042	0.021	48.956	0.004	0.004	0.000	0.000	0.000
98	A	399	ASN	0	-0.052	-0.024	50.736	0.001	0.001	0.000	0.000	0.000
99	A	400	GLN	0	0.005	-0.002	52.445	-0.004	-0.004	0.000	0.000	0.000
100	A	401	LYS	1	0.900	0.944	54.683	-0.066	-0.066	0.000	0.000	0.000
101	A	402	THR	0	-0.044	-0.029	51.112	-0.001	-0.001	0.000	0.000	0.000
102	A	403	LYS	1	0.909	0.953	54.219	-0.055	-0.055	0.000	0.000	0.000
103	A	404	GLU	-1	-0.724	-0.844	52.113	0.062	0.062	0.000	0.000	0.000
104	A	405	HIS	0	0.034	0.008	51.601	0.001	0.001	0.000	0.000	0.000
105	A	406	VAL	0	-0.061	-0.032	50.268	0.000	0.000	0.000	0.000	0.000
106	A	407	ILE	0	0.051	0.032	46.589	0.002	0.002	0.000	0.000	0.000
107	A	408	ARG	1	0.826	0.878	47.032	-0.061	-0.061	0.000	0.000	0.000
108	A	409	ARG	1	0.816	0.904	47.578	-0.068	-0.068	0.000	0.000	0.000
109	A	410	GLU	-1	-0.814	-0.888	44.250	0.079	0.079	0.000	0.000	0.000
110	A	411	LEU	0	-0.061	-0.015	42.867	0.005	0.005	0.000	0.000	0.000
111	A	412	TYR	0	0.000	-0.018	38.381	-0.007	-0.007	0.000	0.000	0.000
112	A	413	THR	0	-0.053	-0.001	39.417	-0.001	-0.001	0.000	0.000	0.000
113	A	414	ILE	0	-0.028	0.001	41.910	-0.002	-0.002	0.000	0.000	0.000
114	A	415	PRO	0	-0.004	-0.006	44.818	0.000	0.000	0.000	0.000	0.000
115	A	416	GLY	0	0.046	0.014	46.528	-0.002	-0.002	0.000	0.000	0.000
116	A	417	GLN	0	-0.066	-0.032	42.779	0.001	0.001	0.000	0.000	0.000
117	A	418	THR	0	-0.017	-0.007	38.206	0.001	0.001	0.000	0.000	0.000
118	A	419	PHE	0	0.000	-0.005	33.832	0.004	0.004	0.000	0.000	0.000
119	A	420	SER	0	0.058	0.018	35.021	0.002	0.002	0.000	0.000	0.000
120	A	421	ARG	1	0.878	0.912	25.398	-0.176	-0.176	0.000	0.000	0.000
121	A	422	ASP	-1	-0.830	-0.911	30.956	0.127	0.127	0.000	0.000	0.000
122	A	423	ALA	0	0.074	0.052	32.923	0.000	0.000	0.000	0.000	0.000
123	A	424	ILE	0	0.015	0.021	35.397	-0.001	-0.001	0.000	0.000	0.000
124	A	425	GLN	0	-0.012	-0.003	28.644	0.005	0.005	0.000	0.000	0.000
125	A	426	GLU	-1	-0.887	-0.952	34.177	0.119	0.119	0.000	0.000	0.000
126	A	427	SER	0	-0.036	-0.023	36.038	-0.006	-0.006	0.000	0.000	0.000
127	A	428	ILE	0	0.002	0.003	36.316	-0.004	-0.004	0.000	0.000	0.000
128	A	429	ARG	1	0.906	0.949	30.276	-0.165	-0.165	0.000	0.000	0.000
129	A	430	ARG	1	0.895	0.952	37.312	-0.092	-0.092	0.000	0.000	0.000
130	A	431	LEU	0	-0.024	-0.015	40.656	-0.003	-0.003	0.000	0.000	0.000
131	A	432	ALA	0	0.008	0.002	38.677	-0.002	-0.002	0.000	0.000	0.000
132	A	433	GLN	0	-0.040	-0.025	37.464	-0.004	-0.004	0.000	0.000	0.000
133	A	434	LEU	0	-0.056	-0.010	41.724	-0.004	-0.004	0.000	0.000	0.000
134	A	435	ASN	0	-0.060	-0.027	43.803	0.000	0.000	0.000	0.000	0.000
135	A	436	TYR	0	-0.022	-0.007	45.244	-0.003	-0.003	0.000	0.000	0.000
136	A	437	PHE	0	0.000	-0.020	44.358	-0.004	-0.004	0.000	0.000	0.000
137	A	438	ASN	0	-0.006	-0.003	41.910	0.009	0.009	0.000	0.000	0.000
138	A	439	GLN	0	0.012	-0.005	38.446	0.006	0.006	0.000	0.000	0.000
139	A	440	GLU	-1	-0.906	-0.951	37.021	0.152	0.152	0.000	0.000	0.000
140	A	441	ALA	0	-0.020	-0.009	38.046	0.003	0.003	0.000	0.000	0.000
141	A	442	LEU	0	-0.040	-0.034	39.395	-0.002	-0.002	0.000	0.000	0.000
142	A	443	ALA	0	-0.072	-0.031	34.387	0.001	0.001	0.000	0.000	0.000
143	A	444	ALA	0	-0.049	-0.004	35.019	0.007	0.007	0.000	0.000	0.000
144	A	445	GLY	0	-0.036	0.017	36.632	-0.001	-0.001	0.000	0.000	0.000
145	A	446	PRO	0	-0.004	-0.022	37.363	0.005	0.005	0.000	0.000	0.000
146	A	447	GLU	-1	-0.836	-0.919	39.329	0.092	0.092	0.000	0.000	0.000
147	A	448	VAL	0	0.001	-0.009	37.652	-0.004	-0.004	0.000	0.000	0.000
148	A	449	GLN	0	-0.043	-0.025	40.792	0.000	0.000	0.000	0.000	0.000
149	A	450	ILE	0	0.025	0.006	36.740	-0.002	-0.002	0.000	0.000	0.000
150	A	451	ASN	0	-0.039	-0.015	41.213	-0.004	-0.004	0.000	0.000	0.000
151	A	452	PRO	0	0.033	-0.008	40.733	-0.002	-0.002	0.000	0.000	0.000
152	A	453	GLU	-1	-0.924	-0.952	42.435	0.039	0.039	0.000	0.000	0.000
153	A	454	LYS	1	0.863	0.910	45.805	-0.057	-0.057	0.000	0.000	0.000
154	A	455	LYS	1	0.897	0.980	41.978	-0.042	-0.042	0.000	0.000	0.000
155	A	456	THR	0	0.027	0.014	43.130	-0.001	-0.001	0.000	0.000	0.000
156	A	457	VAL	0	-0.039	-0.022	38.759	0.002	0.002	0.000	0.000	0.000
157	A	458	ASP	-1	-0.800	-0.860	42.041	0.063	0.063	0.000	0.000	0.000
158	A	459	LEU	0	0.014	-0.006	39.758	0.005	0.005	0.000	0.000	0.000
159	A	460	THR	0	-0.025	-0.009	43.572	-0.007	-0.007	0.000	0.000	0.000
160	A	461	TYR	0	0.031	-0.003	40.253	0.007	0.007	0.000	0.000	0.000
161	A	462	LYS	1	0.817	0.895	44.022	-0.092	-0.092	0.000	0.000	0.000
162	A	463	VAL	0	-0.037	-0.007	44.379	0.005	0.005	0.000	0.000	0.000
163	A	464	GLU	-1	-0.835	-0.915	45.134	0.103	0.103	0.000	0.000	0.000
164	A	465	GLU	-1	-0.757	-0.857	47.035	0.076	0.076	0.000	0.000	0.000
165	A	466	VAL	0	0.032	0.026	46.488	0.000	0.000	0.000	0.000	0.000
166	A	467	GLY	0	-0.042	-0.018	49.772	-0.004	-0.004	0.000	0.000	0.000
167	A	1030	ARG	1	0.965	0.986	82.917	-0.034	-0.034	0.000	0.000	0.000
168	A	1031	HIS	0	0.020	0.003	83.936	-0.001	-0.001	0.000	0.000	0.000
169	A	1032	SER	0	-0.050	-0.016	89.166	0.000	0.000	0.000	0.000	0.000
170	A	1033	SER	0	0.043	0.019	89.990	0.000	0.000	0.000	0.000	0.000
171	A	1034	PRO	0	0.019	0.017	86.278	0.000	0.000	0.000	0.000	0.000
172	A	1035	GLN	0	0.006	-0.003	87.759	0.000	0.000	0.000	0.000	0.000
173	A	1036	GLU	-1	-0.770	-0.862	90.297	0.028	0.028	0.000	0.000	0.000
174	A	1037	ALA	0	-0.029	-0.021	85.322	0.000	0.000	0.000	0.000	0.000
175	A	1038	PHE	0	0.040	0.000	84.638	0.001	0.001	0.000	0.000	0.000
176	A	1039	GLU	-1	-0.879	-0.930	86.965	0.026	0.026	0.000	0.000	0.000
177	A	1040	ARG	1	0.891	0.933	88.200	-0.028	-0.028	0.000	0.000	0.000
178	A	1041	ALA	0	-0.013	0.003	83.724	0.000	0.000	0.000	0.000	0.000
179	A	1042	MET	0	0.008	0.007	85.584	0.001	0.001	0.000	0.000	0.000
180	A	1043	GLU	-1	-0.936	-0.958	87.283	0.027	0.027	0.000	0.000	0.000
181	A	1044	PHE	0	-0.059	-0.039	84.663	0.000	0.000	0.000	0.000	0.000
182	A	1045	TYR	0	-0.006	-0.015	80.789	0.001	0.001	0.000	0.000	0.000
183	A	1046	ASN	0	-0.022	-0.023	84.709	0.000	0.000	0.000	0.000	0.000
184	A	1047	GLN	0	-0.021	0.009	87.301	0.000	0.000	0.000	0.000	0.000
185	A	1048	GLY	0	0.012	0.014	83.542	0.000	0.000	0.000	0.000	0.000
186	A	1049	LYS	1	0.839	0.928	82.427	-0.029	-0.029	0.000	0.000	0.000
187	A	1050	TYR	0	0.056	0.014	78.700	0.000	0.000	0.000	0.000	0.000
188	A	1051	ASP	-1	-0.823	-0.904	77.672	0.036	0.036	0.000	0.000	0.000
189	A	1052	ARG	1	0.835	0.895	78.625	-0.034	-0.034	0.000	0.000	0.000
190	A	1053	ALA	0	-0.002	-0.008	81.497	0.000	0.000	0.000	0.000	0.000
191	A	1054	ILE	0	-0.005	0.003	75.198	0.000	0.000	0.000	0.000	0.000
192	A	1055	GLU	-1	-0.889	-0.925	78.676	0.036	0.036	0.000	0.000	0.000
193	A	1056	TYR	0	-0.092	-0.042	79.672	0.000	0.000	0.000	0.000	0.000
194	A	1057	PHE	0	0.047	0.008	79.779	0.000	0.000	0.000	0.000	0.000
195	A	1058	LYS	1	0.842	0.917	72.376	-0.043	-0.043	0.000	0.000	0.000
196	A	1059	ALA	0	-0.015	0.004	78.789	0.000	0.000	0.000	0.000	0.000
197	A	1060	VAL	0	0.006	0.029	81.752	-0.001	-0.001	0.000	0.000	0.000
198	A	1061	PHE	0	-0.014	-0.018	78.665	0.000	0.000	0.000	0.000	0.000
199	A	1062	THR	0	-0.102	-0.057	79.982	0.000	0.000	0.000	0.000	0.000
200	A	1063	TYR	0	-0.020	-0.024	81.516	0.000	0.000	0.000	0.000	0.000
201	A	1064	GLY	0	0.004	0.009	80.986	-0.001	-0.001	0.000	0.000	0.000
202	A	1065	ARG	1	0.958	0.964	73.786	-0.039	-0.039	0.000	0.000	0.000
203	A	1066	THR	0	-0.007	-0.010	80.495	0.000	0.000	0.000	0.000	0.000
204	A	1067	HIS	0	0.006	0.025	82.832	-0.001	-0.001	0.000	0.000	0.000
205	A	1068	GLU	-1	-0.886	-0.953	85.499	0.026	0.026	0.000	0.000	0.000
206	A	1069	TRP	0	0.047	0.018	86.458	0.000	0.000	0.000	0.000	0.000
207	A	1070	ALA	0	-0.058	-0.017	81.334	0.001	0.001	0.000	0.000	0.000
208	A	1071	ALA	0	0.069	0.030	80.786	0.001	0.001	0.000	0.000	0.000
209	A	1072	ASP	-1	-0.806	-0.886	81.181	0.030	0.030	0.000	0.000	0.000
210	A	1073	ALA	0	0.011	0.005	81.782	0.000	0.000	0.000	0.000	0.000
211	A	1074	GLN	0	-0.053	-0.027	74.301	0.001	0.001	0.000	0.000	0.000
212	A	1075	PHE	0	-0.013	-0.004	77.407	0.001	0.001	0.000	0.000	0.000
213	A	1076	TYR	0	0.027	-0.013	78.642	0.000	0.000	0.000	0.000	0.000
214	A	1077	LEU	0	-0.029	0.008	75.005	0.000	0.000	0.000	0.000	0.000
215	A	1078	ALA	0	-0.008	0.001	74.277	0.001	0.001	0.000	0.000	0.000
216	A	1079	ARG	1	0.854	0.906	75.253	-0.031	-0.031	0.000	0.000	0.000
217	A	1080	ALA	0	-0.001	-0.005	77.643	0.000	0.000	0.000	0.000	0.000
218	A	1081	TYR	0	0.032	0.021	72.441	0.000	0.000	0.000	0.000	0.000
219	A	1082	TYR	0	0.005	-0.009	72.537	0.000	0.000	0.000	0.000	0.000
220	A	1083	GLN	0	-0.024	-0.008	74.379	0.001	0.001	0.000	0.000	0.000
221	A	1084	ASN	0	-0.093	-0.061	74.484	-0.001	-0.001	0.000	0.000	0.000
222	A	1085	LYS	1	0.851	0.926	71.908	-0.037	-0.037	0.000	0.000	0.000
223	A	1086	GLU	-1	-0.834	-0.902	69.580	0.045	0.045	0.000	0.000	0.000
224	A	1087	TYR	0	0.045	0.007	67.787	0.000	0.000	0.000	0.000	0.000
225	A	1088	LEU	0	0.045	0.025	62.206	0.000	0.000	0.000	0.000	0.000
226	A	1089	LEU	0	-0.013	0.003	66.327	0.000	0.000	0.000	0.000	0.000
227	A	1090	ALA	0	0.025	0.006	68.684	-0.001	-0.001	0.000	0.000	0.000
228	A	1091	ALA	0	0.022	0.008	66.994	-0.001	-0.001	0.000	0.000	0.000
229	A	1092	SER	0	-0.036	-0.018	66.416	0.000	0.000	0.000	0.000	0.000
230	A	1093	GLU	-1	-0.791	-0.881	68.241	0.042	0.042	0.000	0.000	0.000
231	A	1094	TYR	0	-0.001	-0.041	71.436	-0.001	-0.001	0.000	0.000	0.000
232	A	1095	GLU	-1	-0.829	-0.886	66.761	0.045	0.045	0.000	0.000	0.000
233	A	1096	ARG	1	0.856	0.917	68.834	-0.045	-0.045	0.000	0.000	0.000
234	A	1097	PHE	0	-0.014	-0.023	71.721	-0.001	-0.001	0.000	0.000	0.000
235	A	1098	ILE	0	0.008	0.011	71.412	-0.001	-0.001	0.000	0.000	0.000
236	A	1099	GLN	0	-0.042	-0.031	66.540	0.000	0.000	0.000	0.000	0.000
237	A	1100	ILE	0	-0.095	-0.039	72.312	0.000	0.000	0.000	0.000	0.000
238	A	1101	TYR	0	-0.041	-0.042	75.089	-0.001	-0.001	0.000	0.000	0.000
239	A	1102	GLN	0	-0.009	0.000	73.598	-0.001	-0.001	0.000	0.000	0.000
240	A	1103	ILE	0	0.009	0.002	77.027	0.000	0.000	0.000	0.000	0.000
241	A	1104	ASP	-1	-0.785	-0.859	80.218	0.030	0.030	0.000	0.000	0.000
242	A	1105	PRO	0	0.033	0.005	80.932	0.000	0.000	0.000	0.000	0.000
243	A	1106	ARG	1	0.718	0.809	81.066	-0.030	-0.030	0.000	0.000	0.000
244	A	1107	VAL	0	-0.004	0.010	75.332	0.001	0.001	0.000	0.000	0.000
245	A	1108	PRO	0	0.032	0.018	76.163	0.001	0.001	0.000	0.000	0.000
246	A	1109	GLN	0	-0.011	-0.017	76.300	0.000	0.000	0.000	0.000	0.000
247	A	1110	ALA	0	-0.009	-0.009	75.179	0.001	0.001	0.000	0.000	0.000
248	A	1111	GLU	-1	-0.797	-0.884	71.460	0.039	0.039	0.000	0.000	0.000
249	A	1112	TYR	0	-0.023	-0.026	71.917	0.001	0.001	0.000	0.000	0.000
250	A	1113	GLU	-1	-0.745	-0.820	73.156	0.034	0.034	0.000	0.000	0.000
251	A	1114	ARG	1	0.873	0.925	64.747	-0.045	-0.045	0.000	0.000	0.000
252	A	1115	ALA	0	0.007	0.005	68.545	0.002	0.002	0.000	0.000	0.000
253	A	1116	MET	0	-0.002	0.006	69.064	0.001	0.001	0.000	0.000	0.000
254	A	1117	CYS	0	-0.105	-0.032	68.805	0.000	0.000	0.000	0.000	0.000
255	A	1118	TYR	0	0.010	0.002	63.047	0.001	0.001	0.000	0.000	0.000
256	A	1119	TYR	0	-0.069	-0.060	65.945	0.001	0.001	0.000	0.000	0.000
257	A	1120	LYS	1	0.882	0.946	68.126	-0.037	-0.037	0.000	0.000	0.000
258	A	1121	LEU	0	-0.026	-0.005	63.904	0.000	0.000	0.000	0.000	0.000
259	A	1122	SER	0	-0.042	-0.009	63.279	0.001	0.001	0.000	0.000	0.000
260	A	1123	PRO	0	0.023	0.025	59.927	-0.002	-0.002	0.000	0.000	0.000
261	A	1124	PRO	0	0.036	0.005	62.254	-0.001	-0.001	0.000	0.000	0.000
262	A	1125	TYR	0	0.028	0.007	59.401	0.001	0.001	0.000	0.000	0.000
263	A	1126	GLU	-1	-0.881	-0.933	57.792	0.051	0.051	0.000	0.000	0.000
264	A	1127	LEU	0	-0.013	-0.010	56.254	0.003	0.003	0.000	0.000	0.000
265	A	1128	ASP	-1	-0.781	-0.867	53.130	0.066	0.066	0.000	0.000	0.000
266	A	1129	GLN	0	-0.006	-0.001	55.563	-0.004	-0.004	0.000	0.000	0.000
267	A	1130	THR	0	-0.027	-0.045	54.951	-0.001	-0.001	0.000	0.000	0.000
268	A	1131	ASP	-1	-0.767	-0.887	57.320	0.055	0.055	0.000	0.000	0.000
269	A	1132	THR	0	0.006	-0.011	60.651	-0.002	-0.002	0.000	0.000	0.000
270	A	1133	ARG	1	0.921	0.975	54.522	-0.063	-0.063	0.000	0.000	0.000
271	A	1134	LYS	1	0.903	0.951	58.168	-0.060	-0.060	0.000	0.000	0.000
272	A	1135	ALA	0	-0.015	-0.015	61.845	-0.001	-0.001	0.000	0.000	0.000
273	A	1136	ILE	0	-0.023	-0.009	62.345	-0.001	-0.001	0.000	0.000	0.000
274	A	1137	GLU	-1	-0.919	-0.955	59.223	0.052	0.052	0.000	0.000	0.000
275	A	1138	ALA	0	-0.051	-0.018	64.054	-0.001	-0.001	0.000	0.000	0.000
276	A	1139	PHE	0	0.007	-0.014	66.837	-0.001	-0.001	0.000	0.000	0.000
277	A	1140	GLN	0	-0.041	-0.029	66.029	-0.001	-0.001	0.000	0.000	0.000
278	A	1141	LEU	0	-0.018	0.008	66.512	-0.001	-0.001	0.000	0.000	0.000
279	A	1142	PHE	0	0.001	-0.008	68.468	-0.001	-0.001	0.000	0.000	0.000
280	A	1143	ILE	0	-0.021	-0.018	71.391	-0.001	-0.001	0.000	0.000	0.000
281	A	1144	ASP	-1	-0.868	-0.930	67.813	0.036	0.036	0.000	0.000	0.000
282	A	1145	ARG	1	0.801	0.898	68.054	-0.040	-0.040	0.000	0.000	0.000
283	A	1146	TYR	0	-0.071	-0.056	73.227	-0.001	-0.001	0.000	0.000	0.000
284	A	1147	PRO	0	0.049	0.034	75.270	0.000	0.000	0.000	0.000	0.000
285	A	1148	ASN	0	-0.055	-0.034	77.010	0.000	0.000	0.000	0.000	0.000
286	A	1149	HIS	0	0.011	0.009	78.671	0.000	0.000	0.000	0.000	0.000
287	A	1150	GLU	-1	-0.847	-0.931	80.630	0.027	0.027	0.000	0.000	0.000
288	A	1151	LEU	0	-0.070	-0.034	78.304	0.000	0.000	0.000	0.000	0.000
289	A	1152	VAL	0	0.028	0.026	75.765	0.001	0.001	0.000	0.000	0.000
290	A	1153	ASP	-1	-0.865	-0.919	76.075	0.028	0.028	0.000	0.000	0.000
291	A	1154	ASP	-1	-0.840	-0.914	76.690	0.033	0.033	0.000	0.000	0.000
292	A	1155	ALA	0	0.033	0.006	72.973	0.001	0.001	0.000	0.000	0.000
293	A	1156	THR	0	-0.004	-0.013	72.238	0.001	0.001	0.000	0.000	0.000
294	A	1157	GLN	0	-0.021	-0.004	72.199	0.000	0.000	0.000	0.000	0.000
295	A	1158	LYS	1	0.801	0.922	71.009	-0.033	-0.033	0.000	0.000	0.000
296	A	1159	ILE	0	0.014	0.006	66.884	0.001	0.001	0.000	0.000	0.000
297	A	1160	ARG	1	0.926	0.951	67.544	-0.029	-0.029	0.000	0.000	0.000
298	A	1161	GLU	-1	-0.825	-0.886	68.546	0.035	0.035	0.000	0.000	0.000
299	A	1162	LEU	0	-0.050	-0.022	65.002	0.001	0.001	0.000	0.000	0.000
300	A	1163	ARG	1	0.846	0.895	60.916	-0.039	-0.039	0.000	0.000	0.000
301	A	1164	ALA	0	0.027	0.022	63.558	0.001	0.001	0.000	0.000	0.000
302	A	1165	LYS	1	0.802	0.895	62.510	-0.046	-0.046	0.000	0.000	0.000
303	A	1166	LEU	0	-0.033	-0.017	58.530	0.002	0.002	0.000	0.000	0.000
304	A	1167	ALA	0	0.055	0.034	59.425	0.001	0.001	0.000	0.000	0.000
305	A	1168	ARG	1	0.848	0.930	60.426	-0.041	-0.041	0.000	0.000	0.000
306	A	1169	LYS	1	0.813	0.895	54.774	-0.058	-0.058	0.000	0.000	0.000
307	A	1170	GLN	0	0.018	0.012	53.394	0.000	0.000	0.000	0.000	0.000
308	A	1171	TYR	0	-0.006	-0.047	56.759	0.001	0.001	0.000	0.000	0.000
309	A	1172	GLU	-1	-0.797	-0.887	58.918	0.041	0.041	0.000	0.000	0.000
310	A	1173	ALA	0	-0.025	-0.004	53.313	0.001	0.001	0.000	0.000	0.000
311	A	1174	ALA	0	0.033	0.023	54.546	0.001	0.001	0.000	0.000	0.000
312	A	1175	ARG	1	0.866	0.923	56.033	-0.040	-0.040	0.000	0.000	0.000
313	A	1176	LEU	0	-0.120	-0.051	53.337	-0.001	-0.001	0.000	0.000	0.000
314	A	1177	TYR	0	0.050	0.016	47.948	0.001	0.001	0.000	0.000	0.000
315	A	1178	GLU	-1	-0.736	-0.814	53.436	0.035	0.035	0.000	0.000	0.000
316	A	1179	ARG	1	0.877	0.941	56.342	-0.045	-0.045	0.000	0.000	0.000
317	A	1180	ARG	1	0.835	0.916	47.568	-0.062	-0.062	0.000	0.000	0.000
318	A	1181	GLU	-1	-0.877	-0.906	52.372	0.036	0.036	0.000	0.000	0.000
319	A	1182	LEU	0	-0.035	-0.002	47.742	0.000	0.000	0.000	0.000	0.000
320	A	1183	TYR	0	-0.039	-0.063	51.305	0.001	0.001	0.000	0.000	0.000
321	A	1184	GLU	-1	-0.793	-0.887	47.434	0.047	0.047	0.000	0.000	0.000
322	A	1185	ALA	0	0.017	0.008	48.914	0.000	0.000	0.000	0.000	0.000
323	A	1186	ALA	0	-0.036	-0.014	50.555	0.000	0.000	0.000	0.000	0.000
324	A	1187	ALA	0	0.011	0.010	53.585	-0.001	-0.001	0.000	0.000	0.000
325	A	1188	VAL	0	0.014	0.010	49.432	-0.001	-0.001	0.000	0.000	0.000
326	A	1189	THR	0	-0.072	-0.045	52.259	0.002	0.002	0.000	0.000	0.000
327	A	1190	TYR	0	-0.065	-0.067	54.014	0.000	0.000	0.000	0.000	0.000
328	A	1191	GLU	-1	-0.763	-0.865	55.592	0.035	0.035	0.000	0.000	0.000
329	A	1192	ALA	0	-0.009	0.003	53.605	0.000	0.000	0.000	0.000	0.000
330	A	1193	VAL	0	-0.026	-0.012	55.724	0.000	0.000	0.000	0.000	0.000
331	A	1194	PHE	0	-0.033	-0.017	58.864	-0.001	-0.001	0.000	0.000	0.000
332	A	1195	ASP	-1	-0.803	-0.907	56.694	0.037	0.037	0.000	0.000	0.000
333	A	1196	ALA	0	-0.045	-0.004	56.773	0.000	0.000	0.000	0.000	0.000
334	A	1197	TYR	0	-0.082	-0.044	57.185	0.000	0.000	0.000	0.000	0.000
335	A	1198	PRO	0	0.076	0.057	61.910	-0.001	-0.001	0.000	0.000	0.000
336	A	1199	ASP	-1	-0.825	-0.912	64.577	0.036	0.036	0.000	0.000	0.000
337	A	1200	THR	0	-0.077	-0.048	64.595	0.000	0.000	0.000	0.000	0.000
338	A	1201	PRO	0	0.027	-0.010	67.174	0.000	0.000	0.000	0.000	0.000
339	A	1202	TRP	0	-0.011	-0.005	63.990	-0.001	-0.001	0.000	0.000	0.000
340	A	1203	ALA	0	-0.006	0.027	64.110	0.000	0.000	0.000	0.000	0.000
341	A	1204	ASP	-1	-0.753	-0.873	64.547	0.028	0.028	0.000	0.000	0.000
342	A	1205	ASP	-1	-0.837	-0.900	65.358	0.032	0.032	0.000	0.000	0.000
343	A	1206	ALA	0	-0.023	-0.006	60.738	0.000	0.000	0.000	0.000	0.000
344	A	1207	LEU	0	0.009	0.019	61.361	0.000	0.000	0.000	0.000	0.000
345	A	1208	VAL	0	0.009	0.001	62.490	0.000	0.000	0.000	0.000	0.000
346	A	1209	GLY	0	-0.006	-0.007	61.580	0.000	0.000	0.000	0.000	0.000
347	A	1210	ALA	0	0.005	-0.005	58.166	0.001	0.001	0.000	0.000	0.000
348	A	1211	MET	0	-0.050	-0.008	58.642	-0.001	-0.001	0.000	0.000	0.000
349	A	1212	ARG	1	0.826	0.886	60.403	-0.033	-0.033	0.000	0.000	0.000
350	A	1213	ALA	0	0.001	0.008	56.020	0.000	0.000	0.000	0.000	0.000
351	A	1214	TYR	0	-0.029	-0.050	53.039	0.001	0.001	0.000	0.000	0.000
352	A	1215	ILE	0	-0.032	-0.017	56.320	-0.001	-0.001	0.000	0.000	0.000
353	A	1216	ALA	0	0.026	0.021	57.267	-0.001	-0.001	0.000	0.000	0.000
354	A	1217	TYR	0	0.035	0.001	47.199	-0.001	-0.001	0.000	0.000	0.000
355	A	1218	ALA	0	-0.037	-0.010	53.076	0.000	0.000	0.000	0.000	0.000
356	A	1219	GLU	-1	-0.841	-0.904	54.853	0.021	0.021	0.000	0.000	0.000
357	A	1220	GLN	0	-0.032	-0.001	51.578	0.000	0.000	0.000	0.000	0.000
358	A	1221	SER	0	-0.033	-0.016	50.094	0.002	0.002	0.000	0.000	0.000
359	A	1222	VAL	0	0.005	-0.001	46.791	-0.002	-0.002	0.000	0.000	0.000
360	A	1223	ARG	1	1.020	0.995	49.750	-0.011	-0.011	0.000	0.000	0.000
361	A	1224	ALA	0	-0.009	-0.012	48.542	0.000	0.000	0.000	0.000	0.000
362	A	1225	ARG	1	0.879	0.907	44.929	-0.033	-0.033	0.000	0.000	0.000
363	A	1226	GLN	0	-0.021	0.011	50.530	0.000	0.000	0.000	0.000	0.000
364	A	1227	PRO	0	0.010	-0.001	53.529	0.001	0.001	0.000	0.000	0.000
365	A	1228	GLU	-1	-0.850	-0.907	49.366	0.029	0.029	0.000	0.000	0.000
366	A	1229	ARG	1	0.912	0.965	47.332	-0.034	-0.034	0.000	0.000	0.000
367	A	1230	TYR	0	0.054	0.012	54.888	0.000	0.000	0.000	0.000	0.000
368	A	1231	ARG	1	0.940	0.973	55.117	-0.020	-0.020	0.000	0.000	0.000
369	A	1232	ARG	1	0.903	0.970	53.515	-0.034	-0.034	0.000	0.000	0.000
370	A	1233	ALA	0	0.024	0.009	57.907	0.000	0.000	0.000	0.000	0.000
371	A	1234	VAL	0	-0.015	-0.015	60.608	0.000	0.000	0.000	0.000	0.000
372	A	1235	GLU	-1	-0.883	-0.951	58.029	0.026	0.026	0.000	0.000	0.000
373	A	1236	LEU	0	-0.035	-0.016	58.971	0.000	0.000	0.000	0.000	0.000
374	A	1237	TYR	0	0.023	0.004	62.579	0.000	0.000	0.000	0.000	0.000
375	A	1238	GLU	-1	-0.907	-0.960	65.444	0.019	0.019	0.000	0.000	0.000
376	A	1239	ARG	1	0.822	0.911	58.845	-0.033	-0.033	0.000	0.000	0.000
377	A	1240	LEU	0	-0.012	-0.009	65.954	0.000	0.000	0.000	0.000	0.000
378	A	1241	LEU	0	0.002	-0.004	67.958	0.000	0.000	0.000	0.000	0.000
379	A	1242	GLN	0	-0.049	-0.013	68.738	-0.001	-0.001	0.000	0.000	0.000
380	A	1243	ILE	0	-0.042	-0.019	66.297	0.000	0.000	0.000	0.000	0.000
381	A	1244	PHE	0	-0.042	-0.030	66.685	0.000	0.000	0.000	0.000	0.000
382	A	1245	PRO	0	0.006	0.001	71.823	0.000	0.000	0.000	0.000	0.000
383	A	1246	ASP	-1	-0.954	-0.976	74.633	0.020	0.020	0.000	0.000	0.000
384	A	1247	SER	0	-0.048	-0.030	71.364	0.000	0.000	0.000	0.000	0.000
385	A	1248	PRO	0	0.029	-0.002	73.364	-0.001	-0.001	0.000	0.000	0.000
386	A	1249	LEU	0	-0.024	-0.007	68.246	-0.001	-0.001	0.000	0.000	0.000
387	A	1250	LEU	0	0.023	0.028	71.097	0.000	0.000	0.000	0.000	0.000
388	A	1251	ARG	1	0.864	0.894	72.193	-0.018	-0.018	0.000	0.000	0.000
389	A	1252	THR	0	0.023	0.005	68.663	0.000	0.000	0.000	0.000	0.000
390	A	1253	ALA	0	0.018	0.009	67.948	0.000	0.000	0.000	0.000	0.000
391	A	1254	GLU	-1	-0.816	-0.874	68.345	0.017	0.017	0.000	0.000	0.000
392	A	1255	GLU	-1	-0.879	-0.925	70.198	0.019	0.019	0.000	0.000	0.000
393	A	1256	LEU	0	-0.063	-0.040	64.087	0.000	0.000	0.000	0.000	0.000
394	A	1257	TYR	0	0.029	0.022	65.655	0.000	0.000	0.000	0.000	0.000
395	A	1258	THR	0	-0.071	-0.036	66.812	-0.001	-0.001	0.000	0.000	0.000
396	A	1259	ARG	1	0.878	0.930	64.934	-0.021	-0.021	0.000	0.000	0.000
397	A	1260	ALA	0	0.022	0.021	62.158	-0.001	-0.001	0.000	0.000	0.000
398	A	1261	ARG	1	0.891	0.935	62.910	-0.017	-0.017	0.000	0.000	0.000
399	A	1262	GLN	0	-0.066	-0.043	65.353	-0.001	-0.001	0.000	0.000	0.000
400	A	1263	ARG	1	0.854	0.911	60.857	-0.019	-0.019	0.000	0.000	0.000
401	A	1264	LEU	0	-0.086	-0.023	59.001	0.000	0.000	0.000	0.000	0.000
402	A	1265	THR	0	-0.056	-0.021	60.906	-0.001	-0.001	0.000	0.000	0.000
403	A	1266	GLU	-1	-0.978	-0.982	60.242	0.012	0.012	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:302:SER)