FMO DATABASE

FMODB ID: QYMVY

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:

Apendix: None

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4853791.784303
FMO2-HF: Nuclear repulsion	4722663.497505
FMO2-HF: Total energy	-131128.286798
FMO2-MP2: Total energy	-131505.209424

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.
-28.112	-25.539	31.61	-10.518	-23.662	-0.016

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 : -0.024 / q_NPA : 0.013

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	-0.779	-0.890	3.737	-0.952	0.261	0.005	-0.567	-0.651	0.000
4	A	721	GLU	-1	-0.887	-0.958	6.442	-0.873	-0.873	0.000	0.000	0.000	0.000
5	A	722	GLU	-1	-0.890	-0.922	2.597	0.919	2.148	0.929	-0.493	-1.665	-0.001
6	A	723	TYR	0	0.006	-0.012	1.911	-19.843	-21.812	17.556	-6.500	-9.087	0.013
7	A	724	SER	0	-0.017	-0.022	5.016	0.176	0.218	-0.001	-0.001	-0.040	0.000
8	A	725	GLU	-1	-0.824	-0.913	6.483	0.121	0.121	0.000	0.000	0.000	0.000
9	A	726	PHE	0	-0.033	-0.034	7.002	0.036	0.036	0.000	0.000	0.000	0.000
10	A	727	LYS	1	0.827	0.896	8.849	0.457	0.457	0.000	0.000	0.000	0.000
11	A	728	GLU	-1	-0.894	-0.953	10.781	-0.109	-0.109	0.000	0.000	0.000	0.000
12	A	729	LEU	0	-0.088	-0.030	12.218	0.031	0.031	0.000	0.000	0.000	0.000
13	A	730	ILE	0	-0.062	-0.035	10.655	0.016	0.016	0.000	0.000	0.000	0.000
14	A	731	LEU	0	-0.018	-0.004	14.441	0.006	0.006	0.000	0.000	0.000	0.000
15	A	732	GLN	0	-0.007	0.002	16.889	0.021	0.021	0.000	0.000	0.000	0.000
16	A	733	LYS	1	0.943	0.950	19.002	0.015	0.015	0.000	0.000	0.000	0.000
17	A	734	GLU	-1	-0.859	-0.913	22.018	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	735	LEU	0	-0.001	0.001	20.275	0.005	0.005	0.000	0.000	0.000	0.000
19	A	736	HIS	0	0.023	0.003	20.233	0.002	0.002	0.000	0.000	0.000	0.000
20	A	737	VAL	0	0.045	0.028	14.116	0.009	0.009	0.000	0.000	0.000	0.000
21	A	738	VAL	0	0.037	0.022	17.349	0.004	0.004	0.000	0.000	0.000	0.000
22	A	739	TYR	0	0.035	0.012	19.069	0.003	0.003	0.000	0.000	0.000	0.000
23	A	740	ALA	0	0.011	0.023	18.433	0.003	0.003	0.000	0.000	0.000	0.000
24	A	741	LEU	0	0.026	-0.002	14.113	0.005	0.005	0.000	0.000	0.000	0.000
25	A	742	SER	0	-0.067	-0.061	18.259	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	743	HIS	0	-0.034	0.000	21.781	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	744	VAL	0	0.004	0.002	17.493	0.000	0.000	0.000	0.000	0.000	0.000
28	A	745	CYS	0	-0.097	-0.027	18.191	0.002	0.002	0.000	0.000	0.000	0.000
29	A	746	GLY	0	0.058	0.030	20.792	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	747	GLN	0	-0.012	-0.006	23.799	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	748	ASP	-1	-0.886	-0.955	19.639	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	749	ARG	1	0.877	0.950	20.463	0.012	0.012	0.000	0.000	0.000	0.000
33	A	750	THR	0	0.027	0.005	21.997	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	751	LEU	0	0.012	0.027	15.642	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	752	LEU	0	0.041	0.014	16.548	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	753	ALA	0	0.015	-0.006	18.001	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	754	SER	0	-0.074	-0.053	17.937	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	755	ILE	0	-0.020	0.002	12.764	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	756	LEU	0	0.008	0.001	15.441	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	757	LEU	0	0.017	0.010	17.294	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	758	ARG	1	0.826	0.884	13.364	0.225	0.225	0.000	0.000	0.000	0.000
42	A	759	ILE	0	0.013	0.009	12.284	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	760	PHE	0	0.034	-0.008	15.306	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	761	LEU	0	-0.036	-0.011	18.821	0.007	0.007	0.000	0.000	0.000	0.000
45	A	762	HIS	1	0.793	0.893	13.039	0.470	0.470	0.000	0.000	0.000	0.000
46	A	763	GLU	-1	-0.782	-0.848	14.387	-0.351	-0.351	0.000	0.000	0.000	0.000
47	A	764	LYS	1	0.756	0.869	18.064	0.174	0.174	0.000	0.000	0.000	0.000
48	A	765	LEU	0	0.046	0.028	19.345	0.019	0.019	0.000	0.000	0.000	0.000
49	A	766	GLU	-1	-0.776	-0.850	22.395	-0.100	-0.100	0.000	0.000	0.000	0.000
50	A	767	SER	0	0.019	-0.033	23.532	0.013	0.013	0.000	0.000	0.000	0.000
51	A	768	LEU	0	-0.024	0.006	21.911	0.010	0.010	0.000	0.000	0.000	0.000
52	A	769	LEU	0	-0.002	0.015	20.266	0.011	0.011	0.000	0.000	0.000	0.000
53	A	770	LEU	0	0.001	-0.005	23.467	0.010	0.010	0.000	0.000	0.000	0.000
54	A	771	CYS	0	-0.010	-0.009	26.654	0.006	0.006	0.000	0.000	0.000	0.000
55	A	772	THR	0	-0.022	-0.015	25.752	0.008	0.008	0.000	0.000	0.000	0.000
56	A	773	LEU	0	-0.031	-0.014	23.013	0.007	0.007	0.000	0.000	0.000	0.000
57	A	774	ASN	0	0.027	-0.032	27.465	0.006	0.006	0.000	0.000	0.000	0.000
58	A	775	ASP	-1	-0.864	-0.903	30.937	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	776	ARG	1	0.871	0.952	26.416	0.007	0.007	0.000	0.000	0.000	0.000
60	A	777	GLU	-1	-0.792	-0.874	29.791	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	778	ILE	0	-0.042	-0.021	32.832	0.003	0.003	0.000	0.000	0.000	0.000
62	A	779	SER	0	-0.086	-0.057	33.297	0.003	0.003	0.000	0.000	0.000	0.000
63	A	780	MET	0	-0.028	-0.011	30.240	0.005	0.005	0.000	0.000	0.000	0.000
64	A	781	GLU	-1	-0.802	-0.872	35.450	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	782	ASP	-1	-0.945	-0.972	38.024	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	783	GLU	-1	-0.796	-0.862	41.589	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	784	ALA	0	-0.004	-0.008	42.259	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	785	THR	0	-0.112	-0.103	43.770	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	786	THR	0	-0.008	-0.017	40.269	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	787	LEU	0	0.051	0.039	36.738	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	788	PHE	0	-0.004	-0.011	32.211	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	789	ARG	1	0.847	0.922	35.788	0.020	0.020	0.000	0.000	0.000	0.000
73	A	790	ALA	0	-0.005	0.007	33.492	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	791	THR	0	0.015	0.006	29.232	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	792	THR	0	-0.030	-0.036	28.477	0.002	0.002	0.000	0.000	0.000	0.000
76	A	793	LEU	0	0.044	0.022	21.184	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	794	ALA	0	0.045	0.032	25.373	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	795	SER	0	-0.020	-0.018	27.623	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	796	THR	0	0.017	-0.003	24.706	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	797	LEU	0	-0.028	-0.010	21.295	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	798	MET	0	0.029	0.050	25.285	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	799	GLU	-1	-0.824	-0.888	28.582	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	800	GLN	0	-0.038	-0.016	21.790	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	801	TYR	0	0.013	-0.029	24.809	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	802	MET	0	-0.009	0.026	26.249	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	803	LYS	1	0.873	0.935	22.854	0.128	0.128	0.000	0.000	0.000	0.000
87	A	804	ALA	0	-0.058	-0.033	24.189	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	805	THR	0	-0.033	-0.008	26.073	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	806	ALA	0	0.020	0.008	28.756	0.002	0.002	0.000	0.000	0.000	0.000
90	A	807	THR	0	0.014	0.011	29.815	0.006	0.006	0.000	0.000	0.000	0.000
91	A	808	GLN	0	0.017	0.003	32.449	0.003	0.003	0.000	0.000	0.000	0.000
92	A	809	PHE	0	0.048	0.035	34.774	0.004	0.004	0.000	0.000	0.000	0.000
93	A	810	VAL	0	0.015	0.001	34.781	0.004	0.004	0.000	0.000	0.000	0.000
94	A	811	HIS	0	-0.065	-0.050	34.534	0.005	0.005	0.000	0.000	0.000	0.000
95	A	812	HIS	0	-0.032	-0.029	38.221	0.004	0.004	0.000	0.000	0.000	0.000
96	A	813	ALA	0	-0.003	0.014	40.321	0.003	0.003	0.000	0.000	0.000	0.000
97	A	814	LEU	0	-0.007	-0.018	39.340	0.004	0.004	0.000	0.000	0.000	0.000
98	A	815	LYS	1	0.838	0.941	37.906	0.078	0.078	0.000	0.000	0.000	0.000
99	A	816	ASP	-1	-0.795	-0.876	42.124	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	817	SER	0	-0.017	-0.032	45.809	0.001	0.001	0.000	0.000	0.000	0.000
101	A	818	ILE	0	-0.004	-0.002	41.354	0.002	0.002	0.000	0.000	0.000	0.000
102	A	819	LEU	0	-0.006	-0.001	42.408	0.001	0.001	0.000	0.000	0.000	0.000
103	A	820	LYS	1	0.919	0.938	45.736	0.044	0.044	0.000	0.000	0.000	0.000
104	A	821	ILE	0	-0.054	-0.024	47.069	0.002	0.002	0.000	0.000	0.000	0.000
105	A	822	MET	0	-0.079	-0.040	44.408	0.001	0.001	0.000	0.000	0.000	0.000
106	A	823	GLU	-1	-0.943	-0.961	47.751	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	824	SER	0	-0.049	-0.005	50.767	0.002	0.002	0.000	0.000	0.000	0.000
108	A	825	LYS	1	0.932	0.955	53.427	0.031	0.031	0.000	0.000	0.000	0.000
109	A	826	GLN	0	-0.069	-0.017	56.039	0.002	0.002	0.000	0.000	0.000	0.000
110	A	827	SER	0	0.005	-0.017	55.433	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	828	CYS	0	-0.005	0.005	53.460	0.000	0.000	0.000	0.000	0.000	0.000
112	A	829	GLU	-1	-0.753	-0.806	55.267	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	830	LEU	0	0.059	0.026	56.246	0.001	0.001	0.000	0.000	0.000	0.000
114	A	831	SER	0	-0.041	-0.051	56.850	0.001	0.001	0.000	0.000	0.000	0.000
115	A	832	PRO	0	0.048	0.014	59.436	0.000	0.000	0.000	0.000	0.000	0.000
116	A	833	SER	0	-0.007	-0.005	60.937	0.000	0.000	0.000	0.000	0.000	0.000
117	A	834	LYS	1	0.857	0.926	54.312	0.024	0.024	0.000	0.000	0.000	0.000
118	A	835	LEU	0	-0.021	-0.001	59.289	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	836	GLU	-1	-0.878	-0.935	60.450	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	837	LYS	1	0.805	0.909	61.595	0.023	0.023	0.000	0.000	0.000	0.000
121	A	838	ASN	0	-0.029	-0.018	65.202	0.000	0.000	0.000	0.000	0.000	0.000
122	A	839	GLU	-1	-0.734	-0.834	59.693	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	840	ASP	-1	-0.770	-0.865	63.770	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	841	VAL	0	0.034	0.016	61.842	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	842	ASN	0	-0.059	-0.033	61.985	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	843	THR	0	-0.004	-0.015	62.186	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	844	ASN	0	-0.073	-0.053	58.662	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	845	LEU	0	-0.014	-0.004	58.155	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	846	THR	0	-0.005	-0.015	58.722	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	847	HIS	0	0.002	-0.010	54.491	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	848	LEU	0	0.019	0.004	52.212	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	849	LEU	0	0.009	0.000	54.246	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	850	ASN	0	-0.049	-0.017	55.761	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	851	ILE	0	0.005	0.003	50.338	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	852	LEU	0	-0.045	-0.024	49.961	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	853	SER	0	-0.032	-0.026	51.345	0.000	0.000	0.000	0.000	0.000	0.000
137	A	854	GLU	-1	-0.780	-0.851	49.827	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	855	LEU	0	0.005	0.003	44.696	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	856	VAL	0	-0.012	-0.014	47.117	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	857	GLU	-1	-0.874	-0.904	48.229	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	858	LYS	1	0.817	0.881	45.678	0.048	0.048	0.000	0.000	0.000	0.000
142	A	859	ILE	0	-0.005	-0.010	43.031	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	860	PHE	0	-0.053	-0.038	44.052	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	861	MET	0	0.007	-0.007	45.843	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	862	ALA	0	-0.002	0.011	41.075	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	863	SER	0	-0.018	-0.011	40.902	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	864	GLU	-1	-0.811	-0.899	40.332	-0.058	-0.058	0.000	0.000	0.000	0.000
148	A	865	ILE	0	-0.058	-0.015	37.300	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	866	LEU	0	-0.039	-0.008	35.064	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	867	PRO	0	0.024	0.003	31.449	0.001	0.001	0.000	0.000	0.000	0.000
151	A	868	PRO	0	0.072	0.025	33.575	0.002	0.002	0.000	0.000	0.000	0.000
152	A	869	THR	0	0.033	0.015	28.378	0.007	0.007	0.000	0.000	0.000	0.000
153	A	870	LEU	0	0.008	0.016	31.016	0.004	0.004	0.000	0.000	0.000	0.000
154	A	871	ARG	1	0.791	0.881	32.337	0.064	0.064	0.000	0.000	0.000	0.000
155	A	872	TYR	0	0.041	0.033	30.559	0.003	0.003	0.000	0.000	0.000	0.000
156	A	873	ILE	0	0.001	-0.010	28.683	0.006	0.006	0.000	0.000	0.000	0.000
157	A	874	TYR	0	-0.028	-0.038	32.956	0.005	0.005	0.000	0.000	0.000	0.000
158	A	875	GLY	0	0.096	0.055	36.402	0.004	0.004	0.000	0.000	0.000	0.000
159	A	876	CYS	0	-0.117	-0.058	33.619	0.004	0.004	0.000	0.000	0.000	0.000
160	A	877	LEU	0	0.007	0.005	33.862	0.005	0.005	0.000	0.000	0.000	0.000
161	A	878	GLN	0	-0.061	-0.037	36.419	0.004	0.004	0.000	0.000	0.000	0.000
162	A	879	LYS	1	0.924	0.962	37.931	0.036	0.036	0.000	0.000	0.000	0.000
163	A	880	SER	0	0.011	-0.021	35.062	0.002	0.002	0.000	0.000	0.000	0.000
164	A	881	VAL	0	-0.025	-0.021	37.840	0.003	0.003	0.000	0.000	0.000	0.000
165	A	882	GLN	0	-0.009	-0.001	40.572	0.000	0.000	0.000	0.000	0.000	0.000
166	A	883	HIS	0	-0.024	-0.009	38.461	0.001	0.001	0.000	0.000	0.000	0.000
167	A	884	LYS	1	0.811	0.915	38.649	0.011	0.011	0.000	0.000	0.000	0.000
168	A	885	TRP	0	0.000	-0.008	40.051	0.001	0.001	0.000	0.000	0.000	0.000
169	A	886	PRO	0	0.032	0.023	44.912	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	887	THR	0	-0.021	-0.011	47.214	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	888	ASN	0	-0.030	-0.012	46.892	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	889	THR	0	0.031	0.000	47.531	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	890	THR	0	-0.004	0.003	47.852	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	891	MET	0	-0.013	0.014	42.266	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	892	ARG	1	0.831	0.910	42.699	0.031	0.031	0.000	0.000	0.000	0.000
176	A	893	THR	0	0.039	0.023	42.883	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	894	ARG	1	0.907	0.933	43.594	0.019	0.019	0.000	0.000	0.000	0.000
178	A	895	VAL	0	-0.003	0.000	37.718	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	896	VAL	0	0.031	0.028	38.688	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	897	SER	0	-0.020	-0.037	39.108	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	898	GLY	0	-0.018	-0.013	38.926	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	899	PHE	0	-0.018	-0.012	32.182	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	900	VAL	0	0.057	0.018	36.265	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	901	PHE	0	0.006	-0.007	37.883	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	902	LEU	0	-0.014	-0.008	38.282	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	903	ARG	1	0.787	0.877	33.071	0.041	0.041	0.000	0.000	0.000	0.000
187	A	904	LEU	0	0.005	0.006	33.113	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	905	ILE	0	0.013	0.014	35.637	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	906	CYS	0	-0.061	-0.031	39.061	0.000	0.000	0.000	0.000	0.000	0.000
190	A	907	PRO	0	0.014	0.002	35.715	0.001	0.001	0.000	0.000	0.000	0.000
191	A	908	ALA	0	-0.004	0.008	36.334	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	909	ILE	0	-0.010	-0.005	37.633	0.000	0.000	0.000	0.000	0.000	0.000
193	A	910	LEU	0	-0.016	-0.017	39.716	0.001	0.001	0.000	0.000	0.000	0.000
194	A	911	ASN	0	-0.027	-0.020	35.123	0.000	0.000	0.000	0.000	0.000	0.000
195	A	912	PRO	0	0.060	0.037	36.465	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	913	ARG	1	0.882	0.930	34.763	0.064	0.064	0.000	0.000	0.000	0.000
197	A	914	MET	0	-0.029	-0.009	28.841	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	915	PHE	0	0.033	0.021	31.302	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	916	ASN	0	-0.034	-0.014	30.483	0.000	0.000	0.000	0.000	0.000	0.000
200	A	917	ILE	0	-0.008	0.001	34.382	0.000	0.000	0.000	0.000	0.000	0.000
201	A	918	ILE	0	-0.004	-0.004	37.820	0.002	0.002	0.000	0.000	0.000	0.000
202	A	919	SER	0	0.011	0.001	37.288	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	920	ASP	-1	-0.876	-0.924	38.144	-0.066	-0.066	0.000	0.000	0.000	0.000
204	A	921	SER	0	-0.021	-0.021	40.802	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	922	PRO	0	0.038	0.016	41.909	0.001	0.001	0.000	0.000	0.000	0.000
206	A	923	SER	0	0.052	0.042	45.105	0.002	0.002	0.000	0.000	0.000	0.000
207	A	924	PRO	0	0.034	-0.001	48.566	0.000	0.000	0.000	0.000	0.000	0.000
208	A	925	ILE	0	0.033	0.025	50.349	0.001	0.001	0.000	0.000	0.000	0.000
209	A	926	ALA	0	0.045	0.042	47.593	0.000	0.000	0.000	0.000	0.000	0.000
210	A	927	ALA	0	0.030	0.006	46.013	0.000	0.000	0.000	0.000	0.000	0.000
211	A	928	ARG	1	0.811	0.870	46.985	0.029	0.029	0.000	0.000	0.000	0.000
212	A	929	THR	0	0.017	-0.006	49.763	0.001	0.001	0.000	0.000	0.000	0.000
213	A	930	LEU	0	0.000	0.004	43.058	0.000	0.000	0.000	0.000	0.000	0.000
214	A	931	ILE	0	-0.014	-0.004	45.258	0.000	0.000	0.000	0.000	0.000	0.000
215	A	932	LEU	0	-0.044	-0.018	46.871	0.001	0.001	0.000	0.000	0.000	0.000
216	A	933	VAL	0	0.035	0.025	46.713	0.001	0.001	0.000	0.000	0.000	0.000
217	A	934	ALA	0	0.039	0.020	43.706	0.000	0.000	0.000	0.000	0.000	0.000
218	A	935	LYS	1	0.834	0.899	45.544	0.027	0.027	0.000	0.000	0.000	0.000
219	A	936	SER	0	-0.034	-0.033	47.765	0.002	0.002	0.000	0.000	0.000	0.000
220	A	937	VAL	0	-0.004	-0.001	44.641	0.001	0.001	0.000	0.000	0.000	0.000
221	A	938	GLN	0	0.058	0.018	42.372	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	939	ASN	0	-0.064	-0.044	45.743	0.001	0.001	0.000	0.000	0.000	0.000
223	A	940	LEU	0	-0.009	0.001	49.221	0.001	0.001	0.000	0.000	0.000	0.000
224	A	941	ALA	0	0.044	0.029	44.808	0.001	0.001	0.000	0.000	0.000	0.000
225	A	942	ASN	0	-0.050	0.007	43.988	0.000	0.000	0.000	0.000	0.000	0.000
226	A	943	LEU	0	0.003	0.005	47.488	0.002	0.002	0.000	0.000	0.000	0.000
227	A	944	VAL	0	-0.008	0.002	49.979	0.002	0.002	0.000	0.000	0.000	0.000
228	A	945	GLU	-1	-0.783	-0.870	52.709	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	946	PHE	0	0.009	-0.007	51.460	0.000	0.000	0.000	0.000	0.000	0.000
230	A	947	GLY	0	0.071	0.034	55.945	0.001	0.001	0.000	0.000	0.000	0.000
231	A	948	ALA	0	0.052	0.021	57.948	0.000	0.000	0.000	0.000	0.000	0.000
232	A	949	LYS	1	0.850	0.927	51.460	0.020	0.020	0.000	0.000	0.000	0.000
233	A	950	GLU	-1	-0.830	-0.890	51.973	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	951	PRO	0	0.046	0.020	56.669	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	952	TYR	0	-0.011	-0.003	53.751	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	953	MET	0	-0.011	-0.001	52.652	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	954	GLU	-1	-0.826	-0.930	56.816	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	955	GLY	0	-0.017	-0.003	59.538	0.000	0.000	0.000	0.000	0.000	0.000
239	A	956	VAL	0	0.031	0.005	53.821	0.000	0.000	0.000	0.000	0.000	0.000
240	A	957	ASN	0	0.019	0.007	56.794	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	958	PRO	0	0.007	0.004	58.232	0.000	0.000	0.000	0.000	0.000	0.000
242	A	959	PHE	0	0.051	0.051	51.345	0.000	0.000	0.000	0.000	0.000	0.000
243	A	960	ILE	0	0.005	0.010	52.961	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	961	LYS	1	0.811	0.876	55.072	0.019	0.019	0.000	0.000	0.000	0.000
245	A	962	SER	0	-0.051	-0.036	57.668	0.000	0.000	0.000	0.000	0.000	0.000
246	A	963	ASN	0	0.017	-0.002	52.764	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	964	LYS	1	0.842	0.923	52.651	0.021	0.021	0.000	0.000	0.000	0.000
248	A	965	HIS	0	0.033	0.017	52.318	0.000	0.000	0.000	0.000	0.000	0.000
249	A	966	ARG	1	0.860	0.913	51.930	0.034	0.034	0.000	0.000	0.000	0.000
250	A	967	MET	0	-0.020	0.013	45.560	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	968	ILE	0	-0.020	-0.015	47.782	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	969	MET	0	0.011	0.005	48.216	0.000	0.000	0.000	0.000	0.000	0.000
253	A	970	PHE	0	0.024	0.020	42.039	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	971	LEU	0	-0.061	-0.035	42.925	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	972	ASP	-1	-0.886	-0.923	43.531	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	973	GLU	-1	-0.853	-0.941	43.938	-0.040	-0.040	0.000	0.000	0.000	0.000
257	A	974	LEU	0	-0.043	-0.007	39.313	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	975	GLY	0	0.015	0.000	39.148	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	976	ASN	0	-0.063	-0.018	39.989	0.001	0.001	0.000	0.000	0.000	0.000
260	A	977	VAL	0	-0.012	-0.010	36.310	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	978	PRO	0	-0.011	-0.006	37.514	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	979	GLU	-1	-0.908	-0.958	35.789	-0.048	-0.048	0.000	0.000	0.000	0.000
263	A	980	LEU	0	-0.007	-0.005	27.904	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	981	PRO	0	-0.010	0.001	31.902	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	982	ASP	-1	-0.816	-0.893	26.175	-0.132	-0.132	0.000	0.000	0.000	0.000
266	A	983	THR	0	-0.011	-0.007	27.856	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	984	THR	0	-0.009	-0.017	24.807	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	985	GLU	-1	-0.951	-0.970	24.780	-0.160	-0.160	0.000	0.000	0.000	0.000
269	A	986	HIS	0	0.014	0.003	18.691	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	987	SER	0	0.002	0.001	19.283	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	988	ARG	1	0.792	0.877	15.209	0.295	0.295	0.000	0.000	0.000	0.000
272	A	989	THR	0	0.023	0.014	12.999	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	990	ASP	-1	-0.778	-0.872	7.362	-1.687	-1.687	0.000	0.000	0.000	0.000
274	A	991	LEU	0	-0.026	-0.013	8.975	0.180	0.180	0.000	0.000	0.000	0.000
275	A	992	SER	0	0.012	-0.001	3.973	-0.239	-0.087	-0.001	-0.056	-0.095	0.000
276	A	993	ARG	1	0.859	0.924	5.318	1.074	1.074	0.000	0.000	0.000	0.000
277	A	994	ASP	-1	-0.767	-0.867	6.539	-0.055	-0.055	0.000	0.000	0.000	0.000
278	A	995	LEU	0	-0.038	-0.017	6.850	0.093	0.093	0.000	0.000	0.000	0.000
279	A	996	ALA	0	0.038	0.020	4.573	-0.269	-0.118	-0.001	-0.026	-0.124	0.000
280	A	997	ALA	0	0.006	0.008	6.348	-0.197	-0.197	0.000	0.000	0.000	0.000
281	A	998	LEU	0	-0.012	-0.017	9.907	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	999	HIS	0	-0.010	-0.004	4.767	-0.279	-0.153	-0.001	-0.008	-0.117	0.000
283	A	1000	GLU	-1	-0.805	-0.898	7.628	0.128	0.128	0.000	0.000	0.000	0.000
284	A	1001	ILE	0	-0.020	-0.010	9.298	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	1002	CYS	0	-0.056	-0.022	9.945	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	1003	VAL	0	0.025	0.004	7.966	0.009	0.009	0.000	0.000	0.000	0.000
287	A	1004	ALA	0	-0.056	-0.025	11.065	0.006	0.006	0.000	0.000	0.000	0.000
288	A	1005	HIS	1	0.863	0.942	14.144	-0.082	-0.082	0.000	0.000	0.000	0.000
289	A	1006	SER	0	0.039	0.034	13.281	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	1007	ASP	-1	-0.855	-0.942	15.039	0.132	0.132	0.000	0.000	0.000	0.000
291	A	1008	GLU	-1	-0.828	-0.928	18.789	0.052	0.052	0.000	0.000	0.000	0.000
292	A	1009	LEU	0	-0.006	-0.003	14.448	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	1010	ARG	1	0.933	0.968	15.425	-0.204	-0.204	0.000	0.000	0.000	0.000
294	A	1011	THR	0	-0.047	-0.024	18.710	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	1012	LEU	0	0.000	-0.009	20.595	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	1013	SER	0	-0.117	-0.062	18.811	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	1014	ASN	0	-0.007	-0.005	20.942	0.008	0.008	0.000	0.000	0.000	0.000
298	A	1015	GLU	-1	-0.774	-0.828	24.199	0.045	0.045	0.000	0.000	0.000	0.000
299	A	1016	ARG	1	0.800	0.863	25.381	-0.040	-0.040	0.000	0.000	0.000	0.000
300	A	1017	GLY	0	0.024	0.007	27.186	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	1018	ALA	0	-0.013	-0.016	25.458	0.005	0.005	0.000	0.000	0.000	0.000
302	A	1019	GLN	0	0.044	0.012	22.474	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	1020	GLN	0	0.058	0.043	20.882	0.009	0.009	0.000	0.000	0.000	0.000
304	A	1021	HIS	0	0.008	-0.012	20.131	0.015	0.015	0.000	0.000	0.000	0.000
305	A	1022	VAL	0	-0.034	-0.006	16.940	0.008	0.008	0.000	0.000	0.000	0.000
306	A	1023	LEU	0	0.043	0.015	16.156	0.006	0.006	0.000	0.000	0.000	0.000
307	A	1024	LYS	1	0.879	0.931	15.837	-0.091	-0.091	0.000	0.000	0.000	0.000
308	A	1025	LYS	1	0.877	0.955	13.709	-0.043	-0.043	0.000	0.000	0.000	0.000
309	A	1026	LEU	0	0.054	0.019	11.481	0.013	0.013	0.000	0.000	0.000	0.000
310	A	1027	LEU	0	-0.029	0.012	10.869	0.008	0.008	0.000	0.000	0.000	0.000
311	A	1028	ALA	0	-0.002	0.002	10.944	0.040	0.040	0.000	0.000	0.000	0.000
312	A	1029	ILE	0	0.012	0.010	7.072	0.084	0.084	0.000	0.000	0.000	0.000
313	A	1030	THR	0	-0.012	-0.020	6.484	-0.045	-0.045	0.000	0.000	0.000	0.000
314	A	1031	GLU	-1	-0.846	-0.912	6.823	0.712	0.712	0.000	0.000	0.000	0.000
315	A	1032	LEU	0	0.005	0.014	5.890	0.195	0.195	0.000	0.000	0.000	0.000
316	A	1033	LEU	0	0.004	-0.003	2.479	-0.170	0.109	1.918	-0.447	-1.750	-0.002
317	A	1034	GLN	0	-0.043	-0.035	2.917	0.192	1.277	0.314	-0.369	-1.029	-0.008
318	A	1035	GLN	0	-0.108	-0.064	5.643	0.524	0.524	0.000	0.000	0.000	0.000
319	A	1036	LYS	1	0.791	0.883	2.492	-2.202	-3.227	5.924	-1.532	-3.366	0.002
320	A	1037	GLN	0	-0.033	-0.023	2.565	-5.307	-1.844	4.909	-2.880	-5.491	-0.020
321	A	1038	ASN	0	-0.048	-0.023	3.797	-0.317	-2.490	0.059	2.361	-0.247	0.000
322	A	1039	GLN	0	-0.024	0.007	6.564	-0.473	-0.473	0.000	0.000	0.000	0.000
323	A	1040	TYR	0	-0.022	-0.013	8.447	-0.232	-0.232	0.000	0.000	0.000	0.000
324	A	1041	THR	0	-0.012	0.000	7.590	-0.035	-0.035	0.000	0.000	0.000	0.000

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