FMO DATABASE

FMODB ID: L7ZY9

Calculation Name: 5H5M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H5M

Chain ID: A

ChEMBL ID:

UniProt ID: P90947

Base Structure: X-ray

Registration Date: 2023-09-26

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	361
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5468024.33758
FMO2-HF: Nuclear repulsion	5323413.412033
FMO2-HF: Total energy	-144610.925547
FMO2-MP2: Total energy	-145029.091908

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:270:GLY)

Summations of interaction energy for fragment #1(A:270:GLY)

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.
-7.525	-2.611	5.803	-4.871	-5.84	-0.037

Interaction energy analysis for fragmet #1(A:270:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.009

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	272	LEU	0	0.002	0.009	3.855	0.166	0.937	-0.002	-0.346	-0.422	0.001
4	A	273	ILE	0	0.022	0.015	3.318	0.540	0.958	0.032	-0.113	-0.337	0.000
5	A	274	ASN	0	0.017	0.004	3.250	0.548	1.194	0.019	-0.235	-0.430	0.000
6	A	275	GLU	-1	-0.813	-0.837	6.358	0.096	0.096	0.000	0.000	0.000	0.000
7	A	276	ILE	0	0.020	0.002	8.773	0.280	0.280	0.000	0.000	0.000	0.000
8	A	277	ASP	-1	-0.793	-0.873	8.779	-0.703	-0.703	0.000	0.000	0.000	0.000
9	A	278	THR	0	-0.050	-0.047	10.012	0.185	0.185	0.000	0.000	0.000	0.000
10	A	279	PHE	0	0.002	0.005	12.119	0.087	0.087	0.000	0.000	0.000	0.000
11	A	280	GLN	0	0.040	0.015	14.019	0.007	0.007	0.000	0.000	0.000	0.000
12	A	281	ASN	0	-0.021	-0.020	13.911	0.074	0.074	0.000	0.000	0.000	0.000
13	A	282	ARG	1	0.777	0.854	15.637	0.122	0.122	0.000	0.000	0.000	0.000
14	A	283	ILE	0	0.017	0.010	18.018	0.024	0.024	0.000	0.000	0.000	0.000
15	A	284	GLU	-1	-0.894	-0.912	20.390	-0.137	-0.137	0.000	0.000	0.000	0.000
16	A	285	ILE	0	-0.061	-0.017	22.353	0.017	0.017	0.000	0.000	0.000	0.000
17	A	286	ASP	-1	-0.758	-0.868	24.486	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	287	PRO	0	0.036	0.007	28.001	0.004	0.004	0.000	0.000	0.000	0.000
19	A	288	ALA	0	-0.054	-0.035	30.501	0.003	0.003	0.000	0.000	0.000	0.000
20	A	289	HIS	0	-0.082	-0.062	28.259	0.010	0.010	0.000	0.000	0.000	0.000
21	A	290	TYR	0	-0.022	-0.011	25.722	0.004	0.004	0.000	0.000	0.000	0.000
22	A	291	ARG	1	0.875	0.932	27.744	0.016	0.016	0.000	0.000	0.000	0.000
23	A	292	ARG	1	0.904	0.940	28.384	0.059	0.059	0.000	0.000	0.000	0.000
24	A	293	GLY	0	-0.053	-0.029	28.282	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	294	THR	0	-0.058	-0.046	25.351	0.008	0.008	0.000	0.000	0.000	0.000
26	A	295	ASP	-1	-0.804	-0.914	23.781	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	296	ARG	1	0.801	0.907	23.578	0.076	0.076	0.000	0.000	0.000	0.000
28	A	297	PRO	0	0.004	-0.004	23.045	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	298	ASP	-1	-0.828	-0.876	18.544	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	299	LEU	0	0.038	0.030	18.437	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	300	GLU	-1	-0.833	-0.899	18.688	-0.131	-0.131	0.000	0.000	0.000	0.000
32	A	301	GLY	0	0.013	0.000	18.426	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	302	HIS	0	-0.045	-0.033	11.837	0.049	0.049	0.000	0.000	0.000	0.000
34	A	303	CYS	0	0.008	0.012	14.184	-0.080	-0.080	0.000	0.000	0.000	0.000
35	A	304	GLU	-1	-0.769	-0.854	15.451	-0.255	-0.255	0.000	0.000	0.000	0.000
36	A	305	ARG	1	0.761	0.865	11.734	0.254	0.254	0.000	0.000	0.000	0.000
37	A	306	ILE	0	0.019	0.017	10.837	-0.090	-0.090	0.000	0.000	0.000	0.000
38	A	307	VAL	0	0.027	0.016	12.044	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	308	SER	0	-0.025	-0.019	13.339	0.024	0.024	0.000	0.000	0.000	0.000
40	A	309	GLY	0	-0.011	0.004	9.578	0.030	0.030	0.000	0.000	0.000	0.000
41	A	310	SER	0	-0.025	-0.048	10.411	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	311	ALA	0	0.017	0.001	12.241	0.026	0.026	0.000	0.000	0.000	0.000
43	A	312	SER	0	-0.059	-0.032	11.064	0.050	0.050	0.000	0.000	0.000	0.000
44	A	313	ILE	0	-0.024	0.002	7.773	0.013	0.013	0.000	0.000	0.000	0.000
45	A	314	ALA	0	-0.037	-0.012	12.258	0.038	0.038	0.000	0.000	0.000	0.000
46	A	315	ASP	-1	-0.908	-0.965	15.818	-0.178	-0.178	0.000	0.000	0.000	0.000
47	A	316	ALA	0	0.008	0.024	14.901	0.029	0.029	0.000	0.000	0.000	0.000
48	A	317	GLU	-1	-0.935	-0.978	16.990	-0.125	-0.125	0.000	0.000	0.000	0.000
49	A	318	SER	0	-0.065	-0.043	16.385	0.017	0.017	0.000	0.000	0.000	0.000
50	A	319	THR	0	-0.064	-0.046	15.154	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	320	ARG	1	0.788	0.860	17.758	0.199	0.199	0.000	0.000	0.000	0.000
52	A	321	GLU	-1	-0.758	-0.876	20.395	-0.176	-0.176	0.000	0.000	0.000	0.000
53	A	322	ASN	0	-0.018	-0.007	22.522	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	323	ARG	1	0.830	0.897	16.471	0.294	0.294	0.000	0.000	0.000	0.000
55	A	324	LYS	1	0.940	0.970	17.972	0.157	0.157	0.000	0.000	0.000	0.000
56	A	325	GLN	0	-0.016	-0.029	19.024	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	326	LYS	1	0.863	0.932	19.879	0.221	0.221	0.000	0.000	0.000	0.000
58	A	327	ILE	0	-0.014	0.006	14.196	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	328	VAL	0	0.052	0.027	17.312	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	329	ALA	0	-0.021	-0.011	19.633	0.010	0.010	0.000	0.000	0.000	0.000
61	A	330	GLU	-1	-0.795	-0.896	18.524	-0.245	-0.245	0.000	0.000	0.000	0.000
62	A	331	CYS	0	-0.031	-0.003	16.259	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	332	ASN	0	-0.023	-0.010	18.420	0.017	0.017	0.000	0.000	0.000	0.000
64	A	333	ASN	0	-0.023	-0.027	22.129	0.027	0.027	0.000	0.000	0.000	0.000
65	A	334	LEU	0	-0.006	0.003	16.060	0.013	0.013	0.000	0.000	0.000	0.000
66	A	335	ARG	1	0.791	0.848	19.910	0.215	0.215	0.000	0.000	0.000	0.000
67	A	336	GLN	0	-0.099	-0.050	21.911	0.012	0.012	0.000	0.000	0.000	0.000
68	A	337	ALA	0	0.049	0.023	22.864	0.011	0.011	0.000	0.000	0.000	0.000
69	A	338	LEU	0	0.002	0.007	19.698	0.009	0.009	0.000	0.000	0.000	0.000
70	A	339	GLN	0	-0.033	-0.025	23.277	0.026	0.026	0.000	0.000	0.000	0.000
71	A	340	GLU	-1	-0.865	-0.907	26.323	-0.113	-0.113	0.000	0.000	0.000	0.000
72	A	341	LEU	0	0.019	0.016	23.162	0.010	0.010	0.000	0.000	0.000	0.000
73	A	342	LEU	0	-0.015	-0.016	23.233	0.012	0.012	0.000	0.000	0.000	0.000
74	A	343	THR	0	-0.085	-0.059	27.212	0.014	0.014	0.000	0.000	0.000	0.000
75	A	344	GLU	-1	-0.806	-0.883	30.096	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	345	TYR	0	0.020	-0.016	24.389	0.012	0.012	0.000	0.000	0.000	0.000
77	A	346	GLU	-1	-0.793	-0.845	29.536	-0.058	-0.058	0.000	0.000	0.000	0.000
78	A	347	LYS	1	0.785	0.879	32.776	0.077	0.077	0.000	0.000	0.000	0.000
79	A	348	SER	0	0.009	-0.006	32.524	0.003	0.003	0.000	0.000	0.000	0.000
80	A	349	THR	0	-0.063	-0.026	35.344	0.005	0.005	0.000	0.000	0.000	0.000
81	A	350	GLY	0	0.001	-0.003	38.666	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	351	ARG	1	0.783	0.866	38.314	0.031	0.031	0.000	0.000	0.000	0.000
83	A	352	ARG	1	0.788	0.904	33.151	0.038	0.038	0.000	0.000	0.000	0.000
84	A	353	ASP	-1	-0.855	-0.931	31.902	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	354	ASP	-1	-0.872	-0.917	33.885	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	355	ASN	0	-0.067	-0.054	33.987	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	356	ASP	-1	-0.864	-0.918	33.915	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	357	ASP	-1	-0.894	-0.935	32.921	-0.076	-0.076	0.000	0.000	0.000	0.000
89	A	358	ILE	0	0.007	0.002	28.231	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	359	PRO	0	0.033	0.009	27.472	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	360	LEU	0	-0.021	-0.004	27.374	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	361	GLY	0	0.027	0.009	27.548	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	362	ILE	0	-0.006	-0.003	22.371	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	363	ALA	0	-0.012	0.004	22.889	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	364	GLU	-1	-0.762	-0.859	23.656	-0.194	-0.194	0.000	0.000	0.000	0.000
96	A	365	VAL	0	0.025	0.007	19.582	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	366	HIS	0	-0.027	-0.017	18.838	-0.071	-0.071	0.000	0.000	0.000	0.000
98	A	367	LYS	1	0.765	0.895	18.807	0.145	0.145	0.000	0.000	0.000	0.000
99	A	368	ARG	1	0.828	0.896	19.895	0.182	0.182	0.000	0.000	0.000	0.000
100	A	369	THR	0	0.004	-0.003	14.220	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	370	LYS	1	0.927	0.958	15.010	0.192	0.192	0.000	0.000	0.000	0.000
102	A	371	ASP	-1	-0.841	-0.914	16.520	-0.304	-0.304	0.000	0.000	0.000	0.000
103	A	372	LEU	0	0.010	0.005	13.658	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	373	ARG	1	0.795	0.858	9.846	0.754	0.754	0.000	0.000	0.000	0.000
105	A	374	ARG	1	0.806	0.887	12.376	0.257	0.257	0.000	0.000	0.000	0.000
106	A	375	HIS	0	-0.044	-0.019	14.964	0.028	0.028	0.000	0.000	0.000	0.000
107	A	376	LEU	0	0.041	0.025	9.929	0.018	0.018	0.000	0.000	0.000	0.000
108	A	377	ARG	1	0.815	0.900	8.401	0.976	0.976	0.000	0.000	0.000	0.000
109	A	378	ARG	1	0.785	0.862	11.558	0.388	0.388	0.000	0.000	0.000	0.000
110	A	379	ALA	0	0.028	0.028	13.213	0.054	0.054	0.000	0.000	0.000	0.000
111	A	380	ILE	0	-0.007	0.015	8.333	0.046	0.046	0.000	0.000	0.000	0.000
112	A	381	VAL	0	0.022	-0.001	11.811	0.065	0.065	0.000	0.000	0.000	0.000
113	A	382	ASP	-1	-0.803	-0.886	14.548	-0.225	-0.225	0.000	0.000	0.000	0.000
114	A	383	HIS	0	0.033	0.020	13.991	0.069	0.069	0.000	0.000	0.000	0.000
115	A	384	ILE	0	-0.032	-0.014	11.761	0.040	0.040	0.000	0.000	0.000	0.000
116	A	385	SER	0	-0.037	-0.031	16.023	0.036	0.036	0.000	0.000	0.000	0.000
117	A	386	ASP	-1	-0.779	-0.865	19.340	-0.140	-0.140	0.000	0.000	0.000	0.000
118	A	387	ALA	0	0.020	0.011	17.387	0.015	0.015	0.000	0.000	0.000	0.000
119	A	388	PHE	0	-0.042	-0.045	15.394	0.018	0.018	0.000	0.000	0.000	0.000
120	A	389	LEU	0	-0.013	0.016	20.132	0.003	0.003	0.000	0.000	0.000	0.000
121	A	390	ASP	-1	-0.772	-0.857	23.472	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	391	THR	0	-0.015	0.013	20.526	0.005	0.005	0.000	0.000	0.000	0.000
123	A	392	ARG	1	0.864	0.930	23.933	0.039	0.039	0.000	0.000	0.000	0.000
124	A	393	THR	0	0.003	-0.048	27.412	0.009	0.009	0.000	0.000	0.000	0.000
125	A	394	PRO	0	0.006	-0.001	26.356	0.006	0.006	0.000	0.000	0.000	0.000
126	A	395	LEU	0	-0.006	0.004	27.413	0.005	0.005	0.000	0.000	0.000	0.000
127	A	396	ILE	0	-0.055	-0.021	29.928	0.005	0.005	0.000	0.000	0.000	0.000
128	A	397	LEU	0	0.061	0.025	32.856	0.003	0.003	0.000	0.000	0.000	0.000
129	A	398	LEU	0	-0.035	-0.005	30.810	0.002	0.002	0.000	0.000	0.000	0.000
130	A	399	ILE	0	-0.008	-0.029	31.676	0.003	0.003	0.000	0.000	0.000	0.000
131	A	400	GLU	-1	-0.938	-0.975	35.431	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	401	ALA	0	0.033	0.025	37.453	0.001	0.001	0.000	0.000	0.000	0.000
133	A	402	ALA	0	-0.027	-0.021	37.009	0.002	0.002	0.000	0.000	0.000	0.000
134	A	403	LYS	1	0.821	0.875	37.541	0.001	0.001	0.000	0.000	0.000	0.000
135	A	404	GLU	-1	-0.940	-0.940	41.577	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	405	GLY	0	-0.057	-0.022	42.724	0.001	0.001	0.000	0.000	0.000	0.000
137	A	406	HIS	0	0.053	0.026	41.688	0.000	0.000	0.000	0.000	0.000	0.000
138	A	407	GLU	-1	-0.686	-0.818	40.788	0.004	0.004	0.000	0.000	0.000	0.000
139	A	408	GLU	-1	-0.907	-0.960	39.775	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	409	ASN	0	0.007	-0.011	38.535	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	410	THR	0	-0.001	-0.008	36.265	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	411	ARG	1	0.823	0.880	35.099	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	412	TYR	0	-0.020	-0.002	33.496	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	413	ARG	1	0.960	0.974	32.564	0.024	0.024	0.000	0.000	0.000	0.000
145	A	414	SER	0	-0.006	0.007	30.879	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	415	LYS	1	0.792	0.881	29.472	0.027	0.027	0.000	0.000	0.000	0.000
147	A	416	MET	0	0.007	0.006	28.096	0.000	0.000	0.000	0.000	0.000	0.000
148	A	417	PHE	0	-0.016	0.001	25.634	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	418	GLN	0	0.011	-0.009	23.008	0.003	0.003	0.000	0.000	0.000	0.000
150	A	419	GLU	-1	-0.816	-0.900	23.494	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	420	HIS	0	0.012	0.009	21.830	0.003	0.003	0.000	0.000	0.000	0.000
152	A	421	ALA	0	-0.008	-0.007	20.786	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	422	ASN	0	-0.038	-0.025	19.129	0.014	0.014	0.000	0.000	0.000	0.000
154	A	423	GLU	-1	-0.859	-0.921	17.563	-0.097	-0.097	0.000	0.000	0.000	0.000
155	A	424	ILE	0	0.008	0.007	16.336	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	425	VAL	0	-0.033	-0.017	14.752	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	426	SER	0	0.001	-0.001	13.007	0.025	0.025	0.000	0.000	0.000	0.000
158	A	427	VAL	0	0.007	0.005	11.888	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	428	ALA	0	-0.001	0.016	10.932	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	429	ARG	1	0.783	0.846	8.440	-0.221	-0.221	0.000	0.000	0.000	0.000
161	A	430	LEU	0	0.031	0.029	7.017	0.038	0.038	0.000	0.000	0.000	0.000
162	A	431	SER	0	0.011	-0.026	6.866	-0.184	-0.184	0.000	0.000	0.000	0.000
163	A	432	CYS	0	-0.106	-0.042	4.164	-0.433	-0.336	-0.001	-0.046	-0.049	0.000
164	A	433	GLN	0	0.007	0.001	2.483	-2.491	-0.779	2.397	-2.110	-1.999	-0.016
165	A	434	LEU	0	-0.044	-0.018	3.335	-1.389	-1.422	0.063	0.005	-0.034	-0.002
166	A	435	SER	0	0.031	0.016	3.673	0.779	0.991	0.000	-0.078	-0.134	0.000
167	A	436	SER	0	0.049	0.018	2.198	-5.958	-5.686	3.154	-1.706	-1.720	-0.020
168	A	437	ASP	-1	-0.816	-0.866	3.933	1.317	1.380	-0.001	0.003	-0.064	0.000
169	A	438	VAL	0	0.036	0.002	4.525	-0.273	-0.150	-0.001	-0.009	-0.112	0.000
170	A	439	GLU	-1	-0.909	-0.945	5.521	0.646	0.646	0.000	0.000	0.000	0.000
171	A	440	SER	0	-0.010	-0.038	8.054	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	441	VAL	0	-0.003	-0.001	2.748	-0.445	0.188	0.143	-0.236	-0.539	0.000
173	A	442	SER	0	0.009	0.012	5.744	0.155	0.155	0.000	0.000	0.000	0.000
174	A	443	VAL	0	0.001	0.003	8.188	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	444	ILE	0	0.029	0.029	7.657	0.024	0.024	0.000	0.000	0.000	0.000
176	A	445	GLN	0	0.030	0.006	5.024	0.040	0.040	0.000	0.000	0.000	0.000
177	A	446	HIS	1	0.837	0.899	9.758	-0.534	-0.534	0.000	0.000	0.000	0.000
178	A	447	THR	0	-0.030	-0.011	12.788	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	448	ALA	0	0.036	0.022	12.339	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	449	ALA	0	0.012	0.003	13.815	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	450	GLN	0	-0.103	-0.057	15.593	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	451	LEU	0	0.018	0.006	16.581	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	452	GLU	-1	-0.768	-0.846	16.595	0.134	0.134	0.000	0.000	0.000	0.000
184	A	453	LYS	1	0.920	0.963	19.406	-0.165	-0.165	0.000	0.000	0.000	0.000
185	A	454	LEU	0	-0.029	0.005	21.757	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	455	ALA	0	0.056	0.030	22.875	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	456	PRO	0	0.061	0.021	23.883	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	457	GLN	0	-0.040	-0.018	25.516	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	458	VAL	0	-0.016	0.000	26.370	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	459	ALA	0	0.034	0.018	28.782	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	460	GLN	0	-0.024	-0.017	30.588	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	461	ALA	0	-0.011	-0.001	32.374	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	462	ALA	0	0.069	0.021	33.389	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	463	ILE	0	-0.022	-0.008	35.151	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	464	LEU	0	-0.016	-0.017	35.987	0.000	0.000	0.000	0.000	0.000	0.000
196	A	465	LEU	0	-0.062	-0.026	37.978	0.000	0.000	0.000	0.000	0.000	0.000
197	A	466	CYS	0	-0.033	-0.002	39.206	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	467	HIS	0	-0.088	-0.053	41.040	0.001	0.001	0.000	0.000	0.000	0.000
199	A	468	GLN	0	-0.076	-0.034	42.895	0.001	0.001	0.000	0.000	0.000	0.000
200	A	469	PRO	0	0.083	0.061	43.204	0.001	0.001	0.000	0.000	0.000	0.000
201	A	470	THR	0	-0.005	-0.006	44.278	0.000	0.000	0.000	0.000	0.000	0.000
202	A	471	SER	0	-0.020	0.000	43.767	0.001	0.001	0.000	0.000	0.000	0.000
203	A	472	LYS	1	0.865	0.896	42.968	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	473	THR	0	0.026	0.013	40.817	0.000	0.000	0.000	0.000	0.000	0.000
205	A	474	ALA	0	0.028	0.020	39.198	0.002	0.002	0.000	0.000	0.000	0.000
206	A	475	GLN	0	-0.021	-0.013	38.056	0.000	0.000	0.000	0.000	0.000	0.000
207	A	476	GLU	-1	-0.793	-0.877	37.393	0.018	0.018	0.000	0.000	0.000	0.000
208	A	477	ASN	0	-0.037	-0.003	34.113	0.000	0.000	0.000	0.000	0.000	0.000
209	A	478	MET	0	0.044	0.043	31.685	0.002	0.002	0.000	0.000	0.000	0.000
210	A	479	GLU	-1	-0.774	-0.864	32.737	0.002	0.002	0.000	0.000	0.000	0.000
211	A	480	THR	0	-0.060	-0.035	30.952	0.000	0.000	0.000	0.000	0.000	0.000
212	A	481	TYR	0	-0.050	-0.045	28.133	0.001	0.001	0.000	0.000	0.000	0.000
213	A	482	LYS	1	0.847	0.922	27.967	0.001	0.001	0.000	0.000	0.000	0.000
214	A	483	ASN	0	-0.020	-0.018	27.902	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	484	ALA	0	0.043	0.026	25.819	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	485	TRP	0	0.037	0.007	21.506	0.009	0.009	0.000	0.000	0.000	0.000
217	A	486	PHE	0	0.022	-0.010	22.862	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	487	ASP	-1	-0.840	-0.896	23.218	0.008	0.008	0.000	0.000	0.000	0.000
219	A	488	LYS	1	0.851	0.922	19.236	-0.088	-0.088	0.000	0.000	0.000	0.000
220	A	489	VAL	0	0.057	0.029	18.301	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	490	ARG	1	0.861	0.936	18.810	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	491	LEU	0	-0.014	0.013	15.718	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	492	LEU	0	-0.001	-0.003	12.568	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	493	THR	0	-0.014	-0.023	14.170	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	494	THR	0	0.002	-0.008	15.831	-0.030	-0.030	0.000	0.000	0.000	0.000
226	A	495	ALA	0	-0.015	-0.004	11.535	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	496	LEU	0	0.002	-0.004	10.157	-0.075	-0.075	0.000	0.000	0.000	0.000
228	A	497	ASP	-1	-0.765	-0.842	12.191	-0.280	-0.280	0.000	0.000	0.000	0.000
229	A	498	ASN	0	-0.048	-0.035	12.769	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	499	ILE	0	-0.031	0.006	7.085	-0.070	-0.070	0.000	0.000	0.000	0.000
231	A	500	THR	0	-0.058	-0.034	10.104	-0.186	-0.186	0.000	0.000	0.000	0.000
232	A	501	THR	0	-0.028	-0.027	12.924	0.073	0.073	0.000	0.000	0.000	0.000
233	A	502	LEU	0	0.092	0.038	15.067	0.006	0.006	0.000	0.000	0.000	0.000
234	A	503	ASP	-1	-0.760	-0.861	18.749	-0.232	-0.232	0.000	0.000	0.000	0.000
235	A	504	ASP	-1	-0.812	-0.887	14.047	-0.510	-0.510	0.000	0.000	0.000	0.000
236	A	505	PHE	0	0.054	0.017	17.335	0.013	0.013	0.000	0.000	0.000	0.000
237	A	506	LEU	0	0.012	0.020	18.705	0.024	0.024	0.000	0.000	0.000	0.000
238	A	507	ALA	0	-0.007	-0.002	20.947	0.018	0.018	0.000	0.000	0.000	0.000
239	A	508	VAL	0	-0.055	-0.020	17.595	0.013	0.013	0.000	0.000	0.000	0.000
240	A	509	SER	0	0.021	0.000	20.975	0.021	0.021	0.000	0.000	0.000	0.000
241	A	510	GLU	-1	-0.867	-0.926	23.309	-0.131	-0.131	0.000	0.000	0.000	0.000
242	A	511	ALA	0	-0.006	-0.006	23.665	0.013	0.013	0.000	0.000	0.000	0.000
243	A	512	HIS	0	-0.001	0.000	20.138	0.021	0.021	0.000	0.000	0.000	0.000
244	A	513	ILE	0	0.020	0.012	25.303	0.012	0.012	0.000	0.000	0.000	0.000
245	A	514	VAL	0	-0.024	0.000	28.506	0.010	0.010	0.000	0.000	0.000	0.000
246	A	515	GLU	-1	-0.760	-0.837	24.523	-0.149	-0.149	0.000	0.000	0.000	0.000
247	A	516	ASP	-1	-0.791	-0.877	27.653	-0.104	-0.104	0.000	0.000	0.000	0.000
248	A	517	CYS	0	-0.058	-0.038	30.268	0.010	0.010	0.000	0.000	0.000	0.000
249	A	518	GLU	-1	-0.913	-0.968	30.899	-0.100	-0.100	0.000	0.000	0.000	0.000
250	A	519	ARG	1	0.789	0.866	25.993	0.123	0.123	0.000	0.000	0.000	0.000
251	A	520	GLY	0	0.007	0.006	33.132	0.005	0.005	0.000	0.000	0.000	0.000
252	A	521	ILE	0	-0.003	-0.011	35.981	0.005	0.005	0.000	0.000	0.000	0.000
253	A	522	LYS	1	0.804	0.900	34.007	0.077	0.077	0.000	0.000	0.000	0.000
254	A	523	GLY	0	0.053	0.035	37.383	0.003	0.003	0.000	0.000	0.000	0.000
255	A	524	ILE	0	-0.078	-0.024	38.940	0.004	0.004	0.000	0.000	0.000	0.000
256	A	525	THR	0	-0.052	-0.049	40.816	0.003	0.003	0.000	0.000	0.000	0.000
257	A	526	ALA	0	-0.094	-0.045	41.039	0.006	0.006	0.000	0.000	0.000	0.000
258	A	538	CYS	0	0.016	0.007	29.843	0.002	0.002	0.000	0.000	0.000	0.000
259	A	539	GLU	-1	-0.858	-0.925	31.663	-0.079	-0.079	0.000	0.000	0.000	0.000
260	A	540	THR	0	0.002	-0.018	34.416	0.003	0.003	0.000	0.000	0.000	0.000
261	A	541	VAL	0	0.070	0.030	35.305	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	542	ASP	-1	-0.813	-0.891	36.201	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	543	CYS	0	-0.046	-0.022	31.771	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	544	ALA	0	0.013	0.032	31.261	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	545	ALA	0	0.017	-0.004	31.711	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	546	GLY	0	-0.014	-0.009	31.866	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	547	SER	0	-0.016	-0.021	27.420	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	548	ILE	0	0.002	-0.002	27.659	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	549	ARG	1	0.812	0.884	29.344	0.052	0.052	0.000	0.000	0.000	0.000
270	A	550	GLY	0	0.034	0.017	27.161	0.000	0.000	0.000	0.000	0.000	0.000
271	A	551	ARG	1	0.807	0.871	22.723	0.134	0.134	0.000	0.000	0.000	0.000
272	A	552	ALA	0	0.014	0.012	25.453	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	553	LEU	0	-0.013	-0.003	28.058	0.001	0.001	0.000	0.000	0.000	0.000
274	A	554	ARG	1	0.816	0.882	18.194	0.156	0.156	0.000	0.000	0.000	0.000
275	A	555	VAL	0	-0.004	-0.004	23.388	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	556	CYS	0	-0.075	-0.036	24.806	0.001	0.001	0.000	0.000	0.000	0.000
277	A	557	ASP	-1	-0.875	-0.930	23.916	-0.081	-0.081	0.000	0.000	0.000	0.000
278	A	558	VAL	0	-0.024	-0.008	19.571	0.003	0.003	0.000	0.000	0.000	0.000
279	A	559	VAL	0	0.012	0.001	22.046	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	560	ASP	-1	-0.825	-0.906	24.529	-0.068	-0.068	0.000	0.000	0.000	0.000
281	A	561	ALA	0	-0.011	-0.002	21.896	0.007	0.007	0.000	0.000	0.000	0.000
282	A	562	GLU	-1	-0.901	-0.957	19.831	-0.187	-0.187	0.000	0.000	0.000	0.000
283	A	563	MET	0	-0.067	-0.026	22.656	0.009	0.009	0.000	0.000	0.000	0.000
284	A	564	ASP	-1	-0.864	-0.921	26.249	-0.055	-0.055	0.000	0.000	0.000	0.000
285	A	565	PHE	0	-0.071	-0.030	19.668	0.013	0.013	0.000	0.000	0.000	0.000
286	A	566	LEU	0	-0.041	-0.003	23.628	0.004	0.004	0.000	0.000	0.000	0.000
287	A	567	GLN	0	-0.052	-0.027	26.394	0.009	0.009	0.000	0.000	0.000	0.000
288	A	568	ASN	0	-0.019	-0.033	29.820	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	569	SER	0	-0.031	-0.019	31.537	0.002	0.002	0.000	0.000	0.000	0.000
290	A	570	GLU	-1	-0.881	-0.941	34.043	-0.053	-0.053	0.000	0.000	0.000	0.000
291	A	571	TYR	0	-0.029	-0.002	26.816	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	572	THR	0	0.079	0.024	28.392	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	573	GLU	-1	-0.907	-0.938	30.896	-0.047	-0.047	0.000	0.000	0.000	0.000
294	A	574	THR	0	-0.035	-0.028	33.900	0.001	0.001	0.000	0.000	0.000	0.000
295	A	575	VAL	0	0.007	-0.003	27.666	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	576	LYS	1	0.802	0.880	29.127	0.065	0.065	0.000	0.000	0.000	0.000
297	A	577	GLN	0	-0.030	-0.011	31.847	0.003	0.003	0.000	0.000	0.000	0.000
298	A	578	ALA	0	0.011	0.007	32.081	0.002	0.002	0.000	0.000	0.000	0.000
299	A	579	VAL	0	0.043	0.018	28.468	0.000	0.000	0.000	0.000	0.000	0.000
300	A	580	ARG	1	0.949	0.981	31.443	0.048	0.048	0.000	0.000	0.000	0.000
301	A	581	ILE	0	-0.030	0.002	34.605	0.004	0.004	0.000	0.000	0.000	0.000
302	A	582	LEU	0	0.016	0.011	29.845	0.003	0.003	0.000	0.000	0.000	0.000
303	A	583	LYS	1	0.833	0.879	28.055	0.078	0.078	0.000	0.000	0.000	0.000
304	A	584	THR	0	-0.116	-0.069	33.340	0.005	0.005	0.000	0.000	0.000	0.000
305	A	585	GLN	0	0.002	0.009	37.073	0.003	0.003	0.000	0.000	0.000	0.000
306	A	586	ARG	1	0.868	0.938	35.625	0.061	0.061	0.000	0.000	0.000	0.000
307	A	587	VAL	0	0.069	0.029	32.327	0.000	0.000	0.000	0.000	0.000	0.000
308	A	588	ASP	-1	-0.836	-0.897	35.305	-0.048	-0.048	0.000	0.000	0.000	0.000
309	A	589	GLN	0	0.039	0.019	38.615	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	590	PHE	0	-0.009	0.007	33.729	0.001	0.001	0.000	0.000	0.000	0.000
311	A	591	ALA	0	0.015	0.001	36.610	0.001	0.001	0.000	0.000	0.000	0.000
312	A	592	GLU	-1	-0.961	-0.972	38.312	-0.037	-0.037	0.000	0.000	0.000	0.000
313	A	593	ARG	1	0.784	0.860	41.567	0.053	0.053	0.000	0.000	0.000	0.000
314	A	594	ALA	0	0.022	0.010	38.327	0.001	0.001	0.000	0.000	0.000	0.000
315	A	595	SER	0	-0.002	0.009	40.301	0.002	0.002	0.000	0.000	0.000	0.000
316	A	596	ALA	0	0.006	0.000	41.824	0.002	0.002	0.000	0.000	0.000	0.000
317	A	597	LEU	0	-0.033	-0.010	40.883	0.001	0.001	0.000	0.000	0.000	0.000
318	A	598	ALA	0	0.032	0.018	40.823	0.001	0.001	0.000	0.000	0.000	0.000
319	A	599	ASN	0	-0.044	-0.031	42.894	0.003	0.003	0.000	0.000	0.000	0.000
320	A	600	ARG	1	0.803	0.876	45.765	0.042	0.042	0.000	0.000	0.000	0.000
321	A	601	GLN	0	-0.016	-0.013	41.967	0.000	0.000	0.000	0.000	0.000	0.000
322	A	602	GLU	-1	-0.968	-0.983	45.107	-0.029	-0.029	0.000	0.000	0.000	0.000
323	A	603	ALA	0	-0.053	-0.018	46.763	0.002	0.002	0.000	0.000	0.000	0.000
324	A	604	HIS	0	-0.004	-0.014	49.842	0.002	0.002	0.000	0.000	0.000	0.000
325	A	605	GLY	0	0.068	0.047	47.557	0.000	0.000	0.000	0.000	0.000	0.000
326	A	606	LEU	0	-0.077	-0.037	48.588	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	607	THR	0	-0.097	-0.065	50.476	0.001	0.001	0.000	0.000	0.000	0.000
328	A	608	TRP	0	0.002	0.014	44.448	0.000	0.000	0.000	0.000	0.000	0.000
329	A	609	ASP	-1	-0.761	-0.856	50.659	-0.036	-0.036	0.000	0.000	0.000	0.000
330	A	610	PRO	0	-0.009	-0.023	49.690	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	611	LYS	1	0.798	0.890	49.599	0.037	0.037	0.000	0.000	0.000	0.000
332	A	612	THR	0	0.017	-0.023	49.875	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	613	LYS	1	0.867	0.946	45.992	0.039	0.039	0.000	0.000	0.000	0.000
334	A	614	GLU	-1	-0.883	-0.926	45.752	-0.046	-0.046	0.000	0.000	0.000	0.000
335	A	615	GLU	-1	-0.869	-0.918	46.307	-0.040	-0.040	0.000	0.000	0.000	0.000
336	A	616	GLU	-1	-0.745	-0.851	45.227	-0.042	-0.042	0.000	0.000	0.000	0.000
337	A	617	MET	0	-0.031	-0.003	41.130	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	618	ASN	0	-0.051	-0.045	41.825	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	619	GLU	-1	-0.786	-0.848	43.217	-0.050	-0.050	0.000	0.000	0.000	0.000
340	A	620	PHE	0	0.025	0.004	35.350	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	621	ILE	0	0.046	0.025	38.389	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	622	ASN	0	-0.042	-0.024	38.813	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	623	ALA	0	-0.025	0.004	39.618	0.001	0.001	0.000	0.000	0.000	0.000
344	A	624	CYS	0	0.001	0.013	34.566	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	625	THR	0	-0.032	-0.024	34.992	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	626	LEU	0	-0.055	-0.019	36.288	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	627	VAL	0	0.005	-0.001	31.353	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	628	HIS	0	0.023	0.008	29.224	0.002	0.002	0.000	0.000	0.000	0.000
349	A	629	ASP	-1	-0.838	-0.926	31.983	-0.089	-0.089	0.000	0.000	0.000	0.000
350	A	630	ALA	0	0.031	0.019	33.651	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	631	VAL	0	0.005	0.000	27.155	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	632	LYS	1	0.787	0.894	29.014	0.092	0.092	0.000	0.000	0.000	0.000
353	A	633	ASP	-1	-0.913	-0.953	30.872	-0.085	-0.085	0.000	0.000	0.000	0.000
354	A	634	ILE	0	-0.047	-0.019	27.141	0.000	0.000	0.000	0.000	0.000	0.000
355	A	635	ARG	1	0.805	0.871	23.829	0.174	0.174	0.000	0.000	0.000	0.000
356	A	636	HIS	0	-0.001	0.000	27.849	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	637	ALA	0	-0.003	-0.011	30.933	0.002	0.002	0.000	0.000	0.000	0.000
358	A	638	LEU	0	0.018	0.003	24.528	0.002	0.002	0.000	0.000	0.000	0.000
359	A	639	LEU	0	-0.002	0.012	26.333	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	640	MET	0	-0.071	-0.010	28.908	0.003	0.003	0.000	0.000	0.000	0.000
361	A	641	ASN	0	-0.076	-0.039	27.443	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:270:GLY)