FMO DATABASE

FMODB ID: Z6LVN

Calculation Name: 1WER-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WER

Chain ID: A

ChEMBL ID:

UniProt ID: P20936

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	OptH
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	324
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4837076.111763
FMO2-HF: Nuclear repulsion	4705950.80533
FMO2-HF: Total energy	-131125.306434
FMO2-MP2: Total energy	-131502.38589

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:718:MET)

Summations of interaction energy for fragment #1(A:718:MET)

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.
-15.686	-9.671	18.165	-7.318	-16.864	-0.003

Interaction energy analysis for fragmet #1(A:718:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.010

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	720	GLU	-1	-0.819	-0.914	3.657	-2.516	-0.952	0.019	-0.714	-0.869	0.001
4	A	721	GLU	-1	-0.932	-0.974	6.080	-1.138	-1.138	0.000	0.000	0.000	0.000
5	A	722	GLU	-1	-0.930	-0.966	2.043	1.592	2.011	4.069	-1.191	-3.298	-0.006
6	A	723	TYR	0	0.006	-0.001	2.168	-11.862	-8.832	6.114	-3.319	-5.824	0.008
7	A	724	SER	0	-0.039	-0.023	4.937	0.355	0.412	-0.001	-0.002	-0.055	0.000
8	A	725	GLU	-1	-0.808	-0.914	5.864	-0.330	-0.330	0.000	0.000	0.000	0.000
9	A	726	PHE	0	-0.050	-0.037	7.053	0.114	0.114	0.000	0.000	0.000	0.000
10	A	727	LYS	1	0.859	0.927	8.870	0.760	0.760	0.000	0.000	0.000	0.000
11	A	728	GLU	-1	-0.905	-0.949	10.759	-0.239	-0.239	0.000	0.000	0.000	0.000
12	A	729	LEU	0	-0.073	-0.022	12.299	0.059	0.059	0.000	0.000	0.000	0.000
13	A	730	ILE	0	-0.078	-0.045	10.984	0.029	0.029	0.000	0.000	0.000	0.000
14	A	731	LEU	0	-0.021	0.000	14.668	0.010	0.010	0.000	0.000	0.000	0.000
15	A	732	GLN	0	0.000	0.018	16.992	0.017	0.017	0.000	0.000	0.000	0.000
16	A	733	LYS	1	0.994	0.984	19.289	0.078	0.078	0.000	0.000	0.000	0.000
17	A	734	GLU	-1	-0.953	-0.984	22.533	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	735	LEU	0	-0.013	0.002	20.348	0.010	0.010	0.000	0.000	0.000	0.000
19	A	736	HIS	0	0.037	0.009	20.153	0.008	0.008	0.000	0.000	0.000	0.000
20	A	737	VAL	0	0.039	0.017	14.134	0.018	0.018	0.000	0.000	0.000	0.000
21	A	738	VAL	0	0.039	0.021	17.490	0.010	0.010	0.000	0.000	0.000	0.000
22	A	739	TYR	0	0.043	0.008	19.099	0.008	0.008	0.000	0.000	0.000	0.000
23	A	740	ALA	0	0.012	0.019	18.503	0.009	0.009	0.000	0.000	0.000	0.000
24	A	741	LEU	0	0.024	-0.005	14.315	0.014	0.014	0.000	0.000	0.000	0.000
25	A	742	SER	0	-0.069	-0.044	18.504	0.002	0.002	0.000	0.000	0.000	0.000
26	A	743	HIS	0	-0.019	0.003	21.782	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	744	VAL	0	0.004	-0.007	18.032	0.004	0.004	0.000	0.000	0.000	0.000
28	A	745	CYS	0	-0.109	-0.028	18.487	0.009	0.009	0.000	0.000	0.000	0.000
29	A	746	GLY	0	0.067	0.035	21.143	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	747	GLN	0	-0.028	-0.028	24.810	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	748	ASP	-1	-0.921	-0.953	20.444	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	749	ARG	1	0.943	0.975	20.861	0.030	0.030	0.000	0.000	0.000	0.000
33	A	750	THR	0	0.006	-0.005	22.135	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	751	LEU	0	0.051	0.028	15.754	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	752	LEU	0	0.050	0.023	16.580	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	753	ALA	0	0.000	-0.007	18.154	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	754	SER	0	-0.047	-0.025	17.972	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	755	ILE	0	-0.022	0.000	12.845	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	756	LEU	0	-0.007	-0.004	15.364	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	757	LEU	0	0.015	0.007	17.320	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	758	ARG	1	0.862	0.910	13.842	0.423	0.423	0.000	0.000	0.000	0.000
42	A	759	ILE	0	0.001	0.010	12.069	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	760	PHE	0	0.026	-0.013	15.102	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	761	LEU	0	-0.029	-0.017	18.640	0.014	0.014	0.000	0.000	0.000	0.000
45	A	762	HIS	1	0.759	0.888	13.501	0.758	0.758	0.000	0.000	0.000	0.000
46	A	763	GLU	-1	-0.844	-0.937	14.884	-0.619	-0.619	0.000	0.000	0.000	0.000
47	A	764	LYS	1	0.829	0.939	18.532	0.278	0.278	0.000	0.000	0.000	0.000
48	A	765	LEU	0	0.022	0.013	18.940	0.035	0.035	0.000	0.000	0.000	0.000
49	A	766	GLU	-1	-0.874	-0.957	22.235	-0.221	-0.221	0.000	0.000	0.000	0.000
50	A	767	SER	0	0.041	0.007	23.538	0.023	0.023	0.000	0.000	0.000	0.000
51	A	768	LEU	0	0.017	0.026	21.431	0.017	0.017	0.000	0.000	0.000	0.000
52	A	769	LEU	0	-0.004	0.027	20.531	0.021	0.021	0.000	0.000	0.000	0.000
53	A	770	LEU	0	-0.005	-0.011	23.652	0.019	0.019	0.000	0.000	0.000	0.000
54	A	771	CYS	0	-0.021	-0.011	26.778	0.012	0.012	0.000	0.000	0.000	0.000
55	A	772	THR	0	-0.031	-0.026	25.767	0.015	0.015	0.000	0.000	0.000	0.000
56	A	773	LEU	0	-0.016	-0.014	23.299	0.013	0.013	0.000	0.000	0.000	0.000
57	A	774	ASN	0	0.000	-0.021	27.529	0.011	0.011	0.000	0.000	0.000	0.000
58	A	775	ASP	-1	-0.874	-0.933	30.999	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	776	ARG	1	0.911	0.967	26.172	0.032	0.032	0.000	0.000	0.000	0.000
60	A	777	GLU	-1	-0.925	-0.976	30.156	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	778	ILE	0	-0.028	-0.011	32.746	0.005	0.005	0.000	0.000	0.000	0.000
62	A	779	SER	0	-0.095	-0.054	33.643	0.006	0.006	0.000	0.000	0.000	0.000
63	A	780	MET	0	-0.030	-0.020	31.012	0.007	0.007	0.000	0.000	0.000	0.000
64	A	781	GLU	-1	-0.820	-0.882	35.788	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	782	ASP	-1	-0.961	-0.989	38.476	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	783	GLU	-1	-0.871	-0.943	41.709	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	784	ALA	0	0.012	0.003	42.437	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	785	THR	0	-0.101	-0.053	43.109	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	786	THR	0	-0.024	-0.017	40.319	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	787	LEU	0	0.032	0.032	36.855	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	788	PHE	0	-0.001	-0.008	32.246	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	789	ARG	1	0.875	0.938	35.966	0.034	0.034	0.000	0.000	0.000	0.000
73	A	790	ALA	0	0.008	0.016	34.257	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	791	THR	0	-0.010	-0.002	29.556	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	792	THR	0	0.062	0.025	28.959	0.003	0.003	0.000	0.000	0.000	0.000
76	A	793	LEU	0	0.032	0.005	21.708	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	794	ALA	0	0.070	0.040	25.730	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	795	SER	0	0.055	0.027	27.796	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	796	THR	0	-0.019	-0.009	24.861	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	797	LEU	0	-0.014	-0.009	21.670	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	798	MET	0	0.012	0.028	25.502	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	799	GLU	-1	-0.851	-0.905	28.692	-0.095	-0.095	0.000	0.000	0.000	0.000
83	A	800	GLN	0	-0.041	-0.047	21.933	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	801	TYR	0	0.071	0.018	24.664	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	802	MET	0	0.009	0.019	26.129	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	803	LYS	1	0.869	0.965	22.385	0.207	0.207	0.000	0.000	0.000	0.000
87	A	804	ALA	0	-0.075	-0.038	24.170	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	805	THR	0	-0.028	-0.004	26.051	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	806	ALA	0	0.023	0.012	28.519	0.005	0.005	0.000	0.000	0.000	0.000
90	A	807	THR	0	0.031	0.012	29.931	0.011	0.011	0.000	0.000	0.000	0.000
91	A	808	GLN	0	0.013	0.004	32.586	0.004	0.004	0.000	0.000	0.000	0.000
92	A	809	PHE	0	0.046	0.032	35.087	0.007	0.007	0.000	0.000	0.000	0.000
93	A	810	VAL	0	0.025	0.011	34.498	0.008	0.008	0.000	0.000	0.000	0.000
94	A	811	HIS	0	-0.083	-0.057	34.396	0.006	0.006	0.000	0.000	0.000	0.000
95	A	812	HIS	0	-0.011	-0.012	38.369	0.007	0.007	0.000	0.000	0.000	0.000
96	A	813	ALA	0	-0.005	0.013	40.304	0.005	0.005	0.000	0.000	0.000	0.000
97	A	814	LEU	0	-0.021	-0.022	39.102	0.006	0.006	0.000	0.000	0.000	0.000
98	A	815	LYS	1	0.940	0.976	38.269	0.111	0.111	0.000	0.000	0.000	0.000
99	A	816	ASP	-1	-0.871	-0.942	41.981	-0.081	-0.081	0.000	0.000	0.000	0.000
100	A	817	SER	0	-0.025	-0.015	45.645	0.003	0.003	0.000	0.000	0.000	0.000
101	A	818	ILE	0	-0.005	-0.009	41.251	0.003	0.003	0.000	0.000	0.000	0.000
102	A	819	LEU	0	-0.006	-0.005	42.263	0.002	0.002	0.000	0.000	0.000	0.000
103	A	820	LYS	1	1.007	1.007	45.779	0.063	0.063	0.000	0.000	0.000	0.000
104	A	821	ILE	0	-0.041	-0.019	47.244	0.003	0.003	0.000	0.000	0.000	0.000
105	A	822	MET	0	-0.087	-0.051	44.318	0.002	0.002	0.000	0.000	0.000	0.000
106	A	823	GLU	-1	-0.933	-0.952	47.686	-0.065	-0.065	0.000	0.000	0.000	0.000
107	A	824	SER	0	-0.066	-0.005	50.624	0.004	0.004	0.000	0.000	0.000	0.000
108	A	825	LYS	1	0.958	0.965	53.238	0.041	0.041	0.000	0.000	0.000	0.000
109	A	826	GLN	0	-0.079	-0.039	56.013	0.002	0.002	0.000	0.000	0.000	0.000
110	A	827	SER	0	0.003	0.012	55.564	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	828	CYS	0	0.008	0.029	53.834	0.000	0.000	0.000	0.000	0.000	0.000
112	A	829	GLU	-1	-0.729	-0.847	55.627	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	830	LEU	0	0.058	0.020	55.747	0.001	0.001	0.000	0.000	0.000	0.000
114	A	831	SER	0	-0.060	-0.046	56.749	0.001	0.001	0.000	0.000	0.000	0.000
115	A	832	PRO	0	0.050	0.015	59.250	0.000	0.000	0.000	0.000	0.000	0.000
116	A	833	SER	0	-0.004	-0.003	60.620	0.000	0.000	0.000	0.000	0.000	0.000
117	A	834	LYS	1	0.906	0.950	53.574	0.032	0.032	0.000	0.000	0.000	0.000
118	A	835	LEU	0	-0.026	0.010	59.483	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	836	GLU	-1	-0.977	-0.992	59.335	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	837	LYS	1	0.914	0.964	63.250	0.028	0.028	0.000	0.000	0.000	0.000
121	A	838	ASN	0	-0.059	-0.029	65.101	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	839	GLU	-1	-0.770	-0.890	60.182	-0.035	-0.035	0.000	0.000	0.000	0.000
123	A	840	ASP	-1	-0.821	-0.919	64.452	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	841	VAL	0	0.026	0.014	61.967	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	842	ASN	0	0.025	0.014	62.256	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	843	THR	0	-0.024	-0.017	62.531	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	844	ASN	0	-0.046	-0.028	58.929	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	845	LEU	0	-0.042	-0.018	58.406	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	846	THR	0	-0.012	-0.004	59.039	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	847	HIS	0	0.009	-0.012	54.584	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	848	LEU	0	0.037	0.008	52.408	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	849	LEU	0	-0.002	-0.007	54.490	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	850	ASN	0	0.004	0.010	55.992	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	851	ILE	0	-0.020	-0.007	50.716	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	852	LEU	0	-0.044	-0.024	50.245	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	853	SER	0	-0.041	-0.024	51.422	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	854	GLU	-1	-0.829	-0.911	50.070	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	855	LEU	0	0.007	0.007	45.045	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	856	VAL	0	-0.022	-0.020	47.383	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	857	GLU	-1	-0.989	-0.991	48.307	-0.060	-0.060	0.000	0.000	0.000	0.000
141	A	858	LYS	1	0.902	0.946	45.712	0.069	0.069	0.000	0.000	0.000	0.000
142	A	859	ILE	0	-0.015	-0.005	42.867	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	860	PHE	0	-0.053	-0.038	43.916	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	861	MET	0	0.017	0.005	45.612	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	862	ALA	0	0.005	0.016	41.124	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	863	SER	0	-0.030	-0.026	40.815	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	864	GLU	-1	-0.876	-0.941	40.159	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	865	ILE	0	-0.074	-0.020	37.114	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	866	LEU	0	-0.049	-0.014	35.218	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	867	PRO	0	0.036	0.019	31.422	0.002	0.002	0.000	0.000	0.000	0.000
151	A	868	PRO	0	0.066	0.019	32.761	0.004	0.004	0.000	0.000	0.000	0.000
152	A	869	THR	0	0.035	0.017	28.039	0.010	0.010	0.000	0.000	0.000	0.000
153	A	870	LEU	0	0.010	0.018	30.978	0.005	0.005	0.000	0.000	0.000	0.000
154	A	871	ARG	1	0.856	0.920	32.257	0.104	0.104	0.000	0.000	0.000	0.000
155	A	872	TYR	0	0.016	0.018	30.847	0.004	0.004	0.000	0.000	0.000	0.000
156	A	873	ILE	0	-0.007	-0.015	28.441	0.007	0.007	0.000	0.000	0.000	0.000
157	A	874	TYR	0	-0.037	-0.045	32.963	0.008	0.008	0.000	0.000	0.000	0.000
158	A	875	GLY	0	0.101	0.053	36.233	0.007	0.007	0.000	0.000	0.000	0.000
159	A	876	CYS	0	-0.091	-0.040	33.726	0.007	0.007	0.000	0.000	0.000	0.000
160	A	877	LEU	0	-0.011	0.004	33.826	0.007	0.007	0.000	0.000	0.000	0.000
161	A	878	GLN	0	-0.058	-0.030	36.544	0.006	0.006	0.000	0.000	0.000	0.000
162	A	879	LYS	1	0.916	0.951	38.107	0.067	0.067	0.000	0.000	0.000	0.000
163	A	880	SER	0	0.021	0.008	35.370	0.003	0.003	0.000	0.000	0.000	0.000
164	A	881	VAL	0	-0.024	-0.016	38.135	0.005	0.005	0.000	0.000	0.000	0.000
165	A	882	GLN	0	-0.015	0.003	40.789	0.002	0.002	0.000	0.000	0.000	0.000
166	A	883	HIS	0	-0.012	0.005	39.532	0.002	0.002	0.000	0.000	0.000	0.000
167	A	884	LYS	1	0.856	0.945	39.180	0.027	0.027	0.000	0.000	0.000	0.000
168	A	885	TRP	0	-0.019	-0.018	40.072	0.002	0.002	0.000	0.000	0.000	0.000
169	A	886	PRO	0	0.034	0.018	45.284	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	887	THR	0	-0.025	-0.008	47.551	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	888	ASN	0	-0.008	0.002	47.199	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	889	THR	0	0.017	-0.001	47.880	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	890	THR	0	0.001	-0.006	47.620	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	891	MET	0	0.011	0.012	42.209	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	892	ARG	1	0.875	0.946	42.897	0.055	0.055	0.000	0.000	0.000	0.000
176	A	893	THR	0	0.044	0.031	43.098	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	894	ARG	1	0.926	0.947	43.486	0.035	0.035	0.000	0.000	0.000	0.000
178	A	895	VAL	0	-0.001	0.001	37.711	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	896	VAL	0	0.040	0.029	38.647	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	897	SER	0	-0.024	-0.025	39.116	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	898	GLY	0	-0.006	-0.006	39.257	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	899	PHE	0	-0.013	-0.011	32.561	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	900	VAL	0	0.060	0.026	36.101	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	901	PHE	0	0.025	-0.007	37.786	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	902	LEU	0	-0.009	-0.001	38.228	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	903	ARG	1	0.786	0.870	33.230	0.069	0.069	0.000	0.000	0.000	0.000
187	A	904	LEU	0	0.009	0.019	33.110	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	905	ILE	0	-0.004	-0.003	35.650	0.000	0.000	0.000	0.000	0.000	0.000
189	A	906	CYS	0	-0.059	-0.029	38.977	0.001	0.001	0.000	0.000	0.000	0.000
190	A	907	PRO	0	0.014	0.005	35.778	0.002	0.002	0.000	0.000	0.000	0.000
191	A	908	ALA	0	0.013	0.016	36.416	0.000	0.000	0.000	0.000	0.000	0.000
192	A	909	ILE	0	-0.015	-0.003	37.691	0.000	0.000	0.000	0.000	0.000	0.000
193	A	910	LEU	0	-0.021	-0.015	39.933	0.003	0.003	0.000	0.000	0.000	0.000
194	A	911	ASN	0	-0.010	-0.013	34.719	0.003	0.003	0.000	0.000	0.000	0.000
195	A	912	PRO	0	0.052	0.032	36.793	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	913	ARG	1	0.924	0.957	34.949	0.081	0.081	0.000	0.000	0.000	0.000
197	A	914	MET	0	-0.046	-0.008	28.276	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	915	PHE	0	0.032	0.021	31.239	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	916	ASN	0	-0.049	-0.036	30.963	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	917	ILE	0	-0.056	-0.003	34.479	0.000	0.000	0.000	0.000	0.000	0.000
201	A	918	ILE	0	-0.006	-0.010	37.840	0.003	0.003	0.000	0.000	0.000	0.000
202	A	919	SER	0	0.048	0.010	37.367	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	920	ASP	-1	-0.928	-0.953	38.601	-0.081	-0.081	0.000	0.000	0.000	0.000
204	A	921	SER	0	-0.070	-0.048	41.223	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	922	PRO	0	0.042	0.024	42.074	0.002	0.002	0.000	0.000	0.000	0.000
206	A	923	SER	0	0.053	0.036	45.285	0.002	0.002	0.000	0.000	0.000	0.000
207	A	924	PRO	0	0.053	0.006	48.620	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	925	ILE	0	0.040	0.025	50.533	0.000	0.000	0.000	0.000	0.000	0.000
209	A	926	ALA	0	0.034	0.025	47.662	0.000	0.000	0.000	0.000	0.000	0.000
210	A	927	ALA	0	0.014	0.001	46.361	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	928	ARG	1	0.784	0.883	47.345	0.038	0.038	0.000	0.000	0.000	0.000
212	A	929	THR	0	0.017	-0.001	49.843	0.001	0.001	0.000	0.000	0.000	0.000
213	A	930	LEU	0	0.002	0.008	43.271	0.000	0.000	0.000	0.000	0.000	0.000
214	A	931	ILE	0	-0.021	-0.006	45.713	0.000	0.000	0.000	0.000	0.000	0.000
215	A	932	LEU	0	-0.045	-0.027	47.094	0.001	0.001	0.000	0.000	0.000	0.000
216	A	933	VAL	0	0.039	0.032	46.649	0.001	0.001	0.000	0.000	0.000	0.000
217	A	934	ALA	0	0.038	0.016	43.807	0.000	0.000	0.000	0.000	0.000	0.000
218	A	935	LYS	1	0.913	0.962	45.655	0.040	0.040	0.000	0.000	0.000	0.000
219	A	936	SER	0	-0.011	-0.017	47.989	0.002	0.002	0.000	0.000	0.000	0.000
220	A	937	VAL	0	-0.005	0.005	44.778	0.001	0.001	0.000	0.000	0.000	0.000
221	A	938	GLN	0	0.032	0.013	42.521	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	939	ASN	0	0.027	0.004	45.983	0.000	0.000	0.000	0.000	0.000	0.000
223	A	940	LEU	0	-0.011	0.002	49.179	0.002	0.002	0.000	0.000	0.000	0.000
224	A	941	ALA	0	0.056	0.024	44.371	0.000	0.000	0.000	0.000	0.000	0.000
225	A	942	ASN	0	-0.127	-0.069	44.387	0.000	0.000	0.000	0.000	0.000	0.000
226	A	943	LEU	0	-0.012	-0.003	47.589	0.003	0.003	0.000	0.000	0.000	0.000
227	A	944	VAL	0	-0.059	-0.033	50.460	0.003	0.003	0.000	0.000	0.000	0.000
228	A	945	GLU	-1	-0.871	-0.941	52.927	-0.031	-0.031	0.000	0.000	0.000	0.000
229	A	946	PHE	0	0.005	0.003	51.416	0.000	0.000	0.000	0.000	0.000	0.000
230	A	947	GLY	0	0.038	0.016	55.746	0.001	0.001	0.000	0.000	0.000	0.000
231	A	948	ALA	0	0.093	0.041	58.136	0.000	0.000	0.000	0.000	0.000	0.000
232	A	949	LYS	1	0.906	0.954	51.556	0.026	0.026	0.000	0.000	0.000	0.000
233	A	950	GLU	-1	-0.983	-1.003	51.994	-0.033	-0.033	0.000	0.000	0.000	0.000
234	A	951	PRO	0	0.046	0.030	56.688	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	952	TYR	0	-0.010	-0.015	54.320	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	953	MET	0	-0.032	-0.003	52.772	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	954	GLU	-1	-0.816	-0.928	56.855	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	955	GLY	0	-0.034	-0.006	59.667	0.000	0.000	0.000	0.000	0.000	0.000
239	A	956	VAL	0	0.019	0.001	53.927	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	957	ASN	0	0.050	0.025	56.846	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	958	PRO	0	0.000	-0.002	58.342	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	959	PHE	0	0.072	0.042	51.411	0.000	0.000	0.000	0.000	0.000	0.000
243	A	960	ILE	0	0.026	0.028	53.011	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	961	LYS	1	0.851	0.919	55.080	0.029	0.029	0.000	0.000	0.000	0.000
245	A	962	SER	0	-0.059	-0.029	57.574	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	963	ASN	0	-0.010	-0.012	52.970	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	964	LYS	1	0.919	0.966	52.610	0.033	0.033	0.000	0.000	0.000	0.000
248	A	965	HIS	0	0.028	0.015	52.212	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	966	ARG	1	0.943	0.969	51.617	0.052	0.052	0.000	0.000	0.000	0.000
250	A	967	MET	0	-0.001	0.047	44.791	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	968	ILE	0	-0.010	-0.012	47.568	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	969	MET	0	0.001	-0.001	48.111	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	970	PHE	0	0.013	0.017	41.734	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	971	LEU	0	-0.049	-0.033	42.682	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	972	ASP	-1	-0.924	-0.960	43.253	-0.059	-0.059	0.000	0.000	0.000	0.000
256	A	973	GLU	-1	-0.870	-0.945	44.073	-0.066	-0.066	0.000	0.000	0.000	0.000
257	A	974	LEU	0	-0.036	-0.005	39.166	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	975	GLY	0	0.006	-0.004	38.881	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	976	ASN	0	-0.063	-0.013	39.778	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	977	VAL	0	0.001	0.001	36.011	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	978	PRO	0	-0.028	-0.019	37.515	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	979	GLU	-1	-0.886	-0.949	35.791	-0.088	-0.088	0.000	0.000	0.000	0.000
263	A	980	LEU	0	-0.020	-0.009	27.895	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	981	PRO	0	0.001	-0.004	31.806	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	982	ASP	-1	-0.797	-0.897	26.253	-0.227	-0.227	0.000	0.000	0.000	0.000
266	A	983	THR	0	-0.053	-0.035	27.278	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	984	THR	0	-0.002	-0.016	24.449	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	985	GLU	-1	-1.005	-0.998	25.036	-0.268	-0.268	0.000	0.000	0.000	0.000
269	A	986	HIS	0	0.027	0.015	18.938	-0.042	-0.042	0.000	0.000	0.000	0.000
270	A	987	SER	0	-0.003	0.002	18.780	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	988	ARG	1	0.934	0.958	14.218	0.579	0.579	0.000	0.000	0.000	0.000
272	A	989	THR	0	0.015	0.016	12.498	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	990	ASP	-1	-0.839	-0.902	7.125	-2.827	-2.827	0.000	0.000	0.000	0.000
274	A	991	LEU	0	-0.007	-0.001	9.376	0.121	0.121	0.000	0.000	0.000	0.000
275	A	992	SER	0	0.020	0.013	3.879	-0.235	-0.109	-0.001	-0.031	-0.094	0.000
276	A	993	ARG	1	0.959	0.985	5.443	1.772	1.772	0.000	0.000	0.000	0.000
277	A	994	ASP	-1	-0.790	-0.895	6.710	-0.204	-0.204	0.000	0.000	0.000	0.000
278	A	995	LEU	0	-0.006	-0.002	7.181	0.232	0.232	0.000	0.000	0.000	0.000
279	A	996	ALA	0	0.040	0.017	4.618	0.095	0.203	-0.001	-0.009	-0.099	0.000
280	A	997	ALA	0	0.015	0.017	6.627	0.172	0.172	0.000	0.000	0.000	0.000
281	A	998	LEU	0	-0.026	-0.021	10.057	0.095	0.095	0.000	0.000	0.000	0.000
282	A	999	HIS	0	-0.015	-0.008	5.992	0.055	0.055	0.000	0.000	0.000	0.000
283	A	1000	GLU	-1	-0.861	-0.936	8.267	0.271	0.271	0.000	0.000	0.000	0.000
284	A	1001	ILE	0	-0.042	-0.006	9.932	0.010	0.010	0.000	0.000	0.000	0.000
285	A	1002	CYS	0	-0.055	-0.032	10.646	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	1003	VAL	0	0.009	0.006	8.612	0.019	0.019	0.000	0.000	0.000	0.000
287	A	1004	ALA	0	-0.041	-0.019	11.821	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	1005	HIS	1	0.877	0.949	14.820	-0.136	-0.136	0.000	0.000	0.000	0.000
289	A	1006	SER	0	0.008	0.015	13.790	-0.022	-0.022	0.000	0.000	0.000	0.000
290	A	1007	ASP	-1	-0.926	-0.976	15.558	0.210	0.210	0.000	0.000	0.000	0.000
291	A	1008	GLU	-1	-0.867	-0.943	19.225	0.082	0.082	0.000	0.000	0.000	0.000
292	A	1009	LEU	0	-0.002	-0.008	14.908	-0.018	-0.018	0.000	0.000	0.000	0.000
293	A	1010	ARG	1	0.971	0.990	15.892	-0.321	-0.321	0.000	0.000	0.000	0.000
294	A	1011	THR	0	-0.034	0.007	19.212	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	1012	LEU	0	-0.013	-0.011	20.837	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	1013	SER	0	-0.093	-0.057	19.012	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	1014	ASN	0	-0.042	-0.030	21.122	0.004	0.004	0.000	0.000	0.000	0.000
298	A	1015	GLU	-1	-0.900	-0.939	24.210	0.054	0.054	0.000	0.000	0.000	0.000
299	A	1016	ARG	1	0.947	0.989	25.471	-0.045	-0.045	0.000	0.000	0.000	0.000
300	A	1017	GLY	0	0.029	-0.009	27.457	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	1018	ALA	0	-0.025	-0.020	25.879	0.006	0.006	0.000	0.000	0.000	0.000
302	A	1019	GLN	0	0.030	0.020	22.290	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	1020	GLN	0	0.023	0.017	21.039	0.001	0.001	0.000	0.000	0.000	0.000
304	A	1021	HIS	0	-0.018	-0.025	20.485	0.022	0.022	0.000	0.000	0.000	0.000
305	A	1022	VAL	0	0.018	0.003	16.650	0.020	0.020	0.000	0.000	0.000	0.000
306	A	1023	LEU	0	0.063	0.032	16.101	0.009	0.009	0.000	0.000	0.000	0.000
307	A	1024	LYS	1	0.917	0.971	16.155	-0.102	-0.102	0.000	0.000	0.000	0.000
308	A	1025	LYS	1	0.931	0.968	14.377	-0.018	-0.018	0.000	0.000	0.000	0.000
309	A	1026	LEU	0	0.045	0.018	11.316	0.022	0.022	0.000	0.000	0.000	0.000
310	A	1027	LEU	0	-0.024	0.001	11.132	0.038	0.038	0.000	0.000	0.000	0.000
311	A	1028	ALA	0	-0.008	0.000	11.377	0.077	0.077	0.000	0.000	0.000	0.000
312	A	1029	ILE	0	-0.003	0.004	6.946	0.126	0.126	0.000	0.000	0.000	0.000
313	A	1030	THR	0	-0.029	-0.022	6.681	0.044	0.044	0.000	0.000	0.000	0.000
314	A	1031	GLU	-1	-0.914	-0.969	7.383	1.055	1.055	0.000	0.000	0.000	0.000
315	A	1032	LEU	0	-0.003	0.010	5.555	0.246	0.246	0.000	0.000	0.000	0.000
316	A	1033	LEU	0	-0.030	-0.016	2.210	0.922	-0.420	3.903	-0.469	-2.092	-0.005
317	A	1034	GLN	0	0.012	-0.007	3.475	1.517	2.190	0.046	-0.135	-0.584	-0.002
318	A	1035	GLN	0	-0.060	-0.018	6.217	0.186	0.186	0.000	0.000	0.000	0.000
319	A	1036	LYS	1	0.861	0.921	2.891	-3.927	-4.046	3.358	-1.038	-2.202	0.004
320	A	1037	GLN	0	-0.039	-0.001	3.618	-1.187	0.454	0.641	-0.635	-1.646	-0.003
321	A	1038	ASN	0	-0.009	-0.011	4.388	-1.325	-1.467	0.018	0.225	-0.101	0.000
322	A	1039	GLN	0	-0.005	0.010	6.878	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	1040	TYR	0	-0.039	-0.015	8.703	-0.185	-0.185	0.000	0.000	0.000	0.000
324	A	1041	THR	0	-0.012	0.001	7.525	-0.067	-0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:718:MET)