FMO DATABASE

FMODB ID: QYYYY

Calculation Name: 4E9L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E9L

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3018300.399988
FMO2-HF: Nuclear repulsion	2908833.507392
FMO2-HF: Total energy	-109466.892595
FMO2-MP2: Total energy	-109787.802969

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:678:PHE)

Summations of interaction energy for fragment #1(A:678:PHE)

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.
-17.557	-10.816	2.517	-3.576	-5.679	-0.035

Interaction energy analysis for fragmet #1(A:678:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / 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	680	ALA	0	0.015	0.024	2.627	-5.577	-1.699	0.794	-2.125	-2.547	-0.013
4	A	681	GLY	0	-0.009	-0.011	4.171	1.055	1.176	0.000	-0.008	-0.112	0.000
5	A	682	PRO	0	-0.038	-0.032	6.908	0.081	0.081	0.000	0.000	0.000	0.000
6	A	683	LEU	0	-0.002	-0.001	9.970	-0.110	-0.110	0.000	0.000	0.000	0.000
7	A	684	ASP	-1	-0.850	-0.936	11.538	-0.848	-0.848	0.000	0.000	0.000	0.000
8	A	685	ALA	0	0.002	-0.004	12.933	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	686	ALA	0	-0.009	-0.006	15.775	0.042	0.042	0.000	0.000	0.000	0.000
10	A	687	HIS	0	-0.072	-0.037	11.308	0.135	0.135	0.000	0.000	0.000	0.000
11	A	688	SER	0	-0.029	0.005	13.214	-0.108	-0.108	0.000	0.000	0.000	0.000
12	A	689	SER	0	-0.039	-0.026	14.808	0.093	0.093	0.000	0.000	0.000	0.000
13	A	690	ILE	0	0.025	0.001	17.961	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	691	THR	0	-0.025	0.001	20.746	0.035	0.035	0.000	0.000	0.000	0.000
15	A	692	LEU	0	-0.005	0.003	23.252	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	693	ASN	0	-0.022	0.005	26.173	0.014	0.014	0.000	0.000	0.000	0.000
17	A	694	PRO	0	-0.002	0.005	28.069	0.001	0.001	0.000	0.000	0.000	0.000
18	A	695	ASP	-1	-0.706	-0.877	30.749	-0.217	-0.217	0.000	0.000	0.000	0.000
19	A	696	LYS	1	0.786	0.871	32.210	0.197	0.197	0.000	0.000	0.000	0.000
20	A	697	PRO	0	-0.002	0.030	33.394	0.010	0.010	0.000	0.000	0.000	0.000
21	A	698	VAL	0	0.010	-0.002	35.970	0.002	0.002	0.000	0.000	0.000	0.000
22	A	699	VAL	0	-0.013	-0.005	38.726	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	700	GLY	0	-0.035	-0.008	39.986	0.007	0.007	0.000	0.000	0.000	0.000
24	A	701	GLY	0	-0.022	0.006	37.923	0.004	0.004	0.000	0.000	0.000	0.000
25	A	702	THR	0	-0.071	-0.059	32.769	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	703	VAL	0	0.007	0.003	29.439	0.003	0.003	0.000	0.000	0.000	0.000
27	A	704	THR	0	-0.022	-0.023	24.927	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	705	ALA	0	-0.001	0.007	24.200	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	706	ILE	0	-0.006	-0.023	19.148	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	707	TRP	0	-0.027	-0.013	16.327	0.005	0.005	0.000	0.000	0.000	0.000
31	A	708	THR	0	-0.016	-0.010	13.231	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	709	ALA	0	0.011	0.004	12.677	0.025	0.025	0.000	0.000	0.000	0.000
33	A	710	LYS	1	0.901	0.938	8.984	1.167	1.167	0.000	0.000	0.000	0.000
34	A	711	ASP	-1	-0.729	-0.835	4.797	-4.628	-4.543	-0.001	-0.004	-0.079	0.000
35	A	712	ALA	0	0.031	-0.006	8.268	0.059	0.059	0.000	0.000	0.000	0.000
36	A	713	ASN	0	-0.112	-0.048	5.109	0.699	0.699	0.000	0.000	0.000	0.000
37	A	714	ASP	-1	-0.857	-0.914	6.318	-1.644	-1.644	0.000	0.000	0.000	0.000
38	A	715	ASN	0	-0.063	-0.042	2.582	-5.743	-3.198	1.725	-1.434	-2.836	-0.022
39	A	716	PRO	0	0.008	0.007	5.214	0.370	0.482	-0.001	-0.005	-0.105	0.000
40	A	717	VAL	0	-0.007	-0.010	6.718	-0.482	-0.482	0.000	0.000	0.000	0.000
41	A	718	THR	0	-0.045	-0.019	8.852	0.219	0.219	0.000	0.000	0.000	0.000
42	A	719	GLY	0	-0.004	-0.008	11.097	-0.105	-0.105	0.000	0.000	0.000	0.000
43	A	720	LEU	0	-0.040	-0.005	12.746	0.075	0.075	0.000	0.000	0.000	0.000
44	A	721	ASN	0	-0.030	-0.030	15.229	0.094	0.094	0.000	0.000	0.000	0.000
45	A	722	PRO	0	-0.038	-0.008	18.208	0.016	0.016	0.000	0.000	0.000	0.000
46	A	723	ASP	-1	-0.776	-0.869	20.286	-0.385	-0.385	0.000	0.000	0.000	0.000
47	A	724	ALA	0	-0.010	-0.019	23.499	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	725	PRO	0	-0.005	-0.009	24.665	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	726	SER	0	0.021	0.029	25.869	0.031	0.031	0.000	0.000	0.000	0.000
50	A	727	LEU	0	-0.032	-0.011	27.868	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	728	SER	0	-0.002	-0.014	30.784	0.008	0.008	0.000	0.000	0.000	0.000
52	A	729	GLY	0	0.068	0.039	33.107	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	730	ALA	0	-0.009	-0.021	35.810	0.002	0.002	0.000	0.000	0.000	0.000
54	A	731	ALA	0	0.039	0.026	36.263	0.006	0.006	0.000	0.000	0.000	0.000
55	A	732	ALA	0	0.005	0.016	34.232	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	733	ALA	0	-0.032	-0.012	35.706	0.001	0.001	0.000	0.000	0.000	0.000
57	A	734	GLY	0	-0.017	-0.012	38.985	0.005	0.005	0.000	0.000	0.000	0.000
58	A	735	SER	0	-0.024	-0.011	34.456	0.005	0.005	0.000	0.000	0.000	0.000
59	A	736	THR	0	-0.032	-0.015	33.678	0.000	0.000	0.000	0.000	0.000	0.000
60	A	737	ALA	0	-0.012	-0.001	28.251	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	738	SER	0	-0.022	0.001	26.637	0.009	0.009	0.000	0.000	0.000	0.000
62	A	739	GLY	0	-0.005	-0.007	25.578	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	740	TRP	0	0.008	-0.007	20.491	0.000	0.000	0.000	0.000	0.000	0.000
64	A	741	THR	0	-0.062	-0.027	19.412	0.020	0.020	0.000	0.000	0.000	0.000
65	A	742	ASP	-1	-0.769	-0.889	13.787	-0.920	-0.920	0.000	0.000	0.000	0.000
66	A	743	ASN	0	-0.079	-0.056	15.907	0.104	0.104	0.000	0.000	0.000	0.000
67	A	744	GLY	0	-0.017	-0.002	11.692	0.067	0.067	0.000	0.000	0.000	0.000
68	A	745	ASP	-1	-0.839	-0.904	10.272	-0.829	-0.829	0.000	0.000	0.000	0.000
69	A	746	GLY	0	0.000	-0.002	11.107	-0.131	-0.131	0.000	0.000	0.000	0.000
70	A	747	THR	0	-0.096	-0.054	11.725	0.087	0.087	0.000	0.000	0.000	0.000
71	A	748	TRP	0	0.015	0.008	13.378	0.107	0.107	0.000	0.000	0.000	0.000
72	A	749	THR	0	0.001	-0.004	18.026	0.020	0.020	0.000	0.000	0.000	0.000
73	A	750	ALA	0	-0.013	-0.001	21.699	0.010	0.010	0.000	0.000	0.000	0.000
74	A	751	GLN	0	0.025	0.029	24.990	0.006	0.006	0.000	0.000	0.000	0.000
75	A	752	ILE	0	0.022	0.003	27.931	0.002	0.002	0.000	0.000	0.000	0.000
76	A	753	SER	0	-0.039	-0.009	30.978	0.013	0.013	0.000	0.000	0.000	0.000
77	A	754	LEU	0	-0.005	-0.010	33.766	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	755	GLY	0	0.054	0.038	36.594	0.009	0.009	0.000	0.000	0.000	0.000
79	A	756	THR	0	0.019	-0.016	39.751	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	757	THR	0	-0.033	0.005	40.991	0.009	0.009	0.000	0.000	0.000	0.000
81	A	758	ALA	0	0.009	-0.003	40.348	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	759	GLY	0	-0.009	-0.013	39.647	0.003	0.003	0.000	0.000	0.000	0.000
83	A	760	GLU	-1	-0.889	-0.930	33.947	-0.229	-0.229	0.000	0.000	0.000	0.000
84	A	761	LEU	0	-0.011	0.005	31.477	0.005	0.005	0.000	0.000	0.000	0.000
85	A	762	ASP	-1	-0.839	-0.894	29.800	-0.274	-0.274	0.000	0.000	0.000	0.000
86	A	763	VAL	0	-0.004	-0.024	25.328	0.005	0.005	0.000	0.000	0.000	0.000
87	A	764	MET	0	-0.009	0.017	22.831	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	765	PRO	0	0.003	0.010	19.655	0.031	0.031	0.000	0.000	0.000	0.000
89	A	766	LYS	1	0.887	0.945	21.539	0.353	0.353	0.000	0.000	0.000	0.000
90	A	767	LEU	0	0.029	0.019	16.149	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	768	ASN	0	-0.059	-0.039	20.007	0.035	0.035	0.000	0.000	0.000	0.000
92	A	769	GLY	0	-0.027	-0.026	23.163	0.022	0.022	0.000	0.000	0.000	0.000
93	A	770	GLN	0	-0.082	-0.035	20.824	0.025	0.025	0.000	0.000	0.000	0.000
94	A	771	ASP	-1	-0.852	-0.940	21.481	-0.437	-0.437	0.000	0.000	0.000	0.000
95	A	772	ALA	0	-0.010	-0.012	17.338	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	773	ALA	0	-0.036	-0.028	16.983	-0.079	-0.079	0.000	0.000	0.000	0.000
97	A	774	ALA	0	0.017	0.020	18.406	0.050	0.050	0.000	0.000	0.000	0.000
98	A	775	ASN	0	-0.060	-0.043	19.950	0.072	0.072	0.000	0.000	0.000	0.000
99	A	776	ALA	0	0.019	0.022	22.667	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	777	ALA	0	-0.020	0.001	24.411	0.006	0.006	0.000	0.000	0.000	0.000
101	A	778	LYS	1	0.785	0.852	26.024	0.270	0.270	0.000	0.000	0.000	0.000
102	A	779	VAL	0	-0.007	0.005	29.776	0.001	0.001	0.000	0.000	0.000	0.000
103	A	780	THR	0	-0.053	-0.023	32.308	0.008	0.008	0.000	0.000	0.000	0.000
104	A	781	VAL	0	0.015	0.007	35.237	0.000	0.000	0.000	0.000	0.000	0.000
105	A	782	VAL	0	-0.021	-0.019	37.409	0.007	0.007	0.000	0.000	0.000	0.000
106	A	783	ALA	0	0.027	0.004	40.707	0.000	0.000	0.000	0.000	0.000	0.000
107	A	784	ASP	-1	-0.850	-0.927	43.935	-0.114	-0.114	0.000	0.000	0.000	0.000
108	A	785	ALA	0	-0.064	-0.043	45.437	0.002	0.002	0.000	0.000	0.000	0.000
109	A	786	LEU	0	-0.029	-0.021	48.427	0.001	0.001	0.000	0.000	0.000	0.000
110	A	787	SER	0	0.010	0.009	51.462	0.004	0.004	0.000	0.000	0.000	0.000
111	A	788	SER	0	0.002	-0.006	53.776	0.000	0.000	0.000	0.000	0.000	0.000
112	A	789	ASN	0	-0.052	-0.024	56.949	0.001	0.001	0.000	0.000	0.000	0.000
113	A	790	GLN	0	-0.005	0.008	53.212	0.000	0.000	0.000	0.000	0.000	0.000
114	A	791	SER	0	-0.011	0.019	54.881	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	792	LYS	1	0.944	0.964	56.720	0.071	0.071	0.000	0.000	0.000	0.000
116	A	793	VAL	0	0.009	0.005	59.520	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	794	SER	0	-0.040	-0.015	62.184	0.002	0.002	0.000	0.000	0.000	0.000
118	A	795	VAL	0	0.002	-0.002	64.702	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	796	ALA	0	-0.035	-0.017	66.894	0.000	0.000	0.000	0.000	0.000	0.000
120	A	797	GLU	-1	-0.846	-0.888	68.275	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	798	ASP	-1	-0.870	-0.922	72.045	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	799	HIS	0	-0.071	-0.047	73.738	0.003	0.003	0.000	0.000	0.000	0.000
123	A	800	VAL	0	0.007	0.006	73.140	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	801	LYS	1	0.939	0.978	76.545	0.045	0.045	0.000	0.000	0.000	0.000
125	A	802	ALA	0	0.045	0.020	77.914	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	803	GLY	0	-0.062	-0.026	77.482	0.001	0.001	0.000	0.000	0.000	0.000
127	A	804	GLU	-1	-0.933	-0.941	75.457	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	805	SER	0	-0.041	-0.037	70.105	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	806	THR	0	0.005	-0.022	69.068	0.000	0.000	0.000	0.000	0.000	0.000
130	A	807	THR	0	-0.050	-0.017	63.538	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	808	VAL	0	0.001	-0.003	63.157	0.001	0.001	0.000	0.000	0.000	0.000
132	A	809	THR	0	-0.016	-0.019	59.180	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	810	LEU	0	-0.015	-0.011	56.174	0.002	0.002	0.000	0.000	0.000	0.000
134	A	811	VAL	0	-0.023	-0.011	54.501	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	812	ALA	0	0.006	-0.005	52.481	0.002	0.002	0.000	0.000	0.000	0.000
136	A	813	LYS	1	0.933	0.959	50.799	0.094	0.094	0.000	0.000	0.000	0.000
137	A	814	ASP	-1	-0.658	-0.791	46.269	-0.113	-0.113	0.000	0.000	0.000	0.000
138	A	815	ALA	0	-0.023	-0.046	49.708	0.003	0.003	0.000	0.000	0.000	0.000
139	A	816	HIS	0	-0.041	-0.013	45.852	0.004	0.004	0.000	0.000	0.000	0.000
140	A	817	GLY	0	-0.014	0.006	49.037	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	818	ASN	0	-0.060	-0.049	44.820	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	819	ALA	0	-0.008	-0.008	47.587	0.004	0.004	0.000	0.000	0.000	0.000
143	A	820	ILE	0	0.026	0.019	46.858	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	821	SER	0	-0.026	-0.021	45.560	0.004	0.004	0.000	0.000	0.000	0.000
145	A	822	GLY	0	-0.020	-0.013	46.593	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	823	LEU	0	-0.044	-0.014	47.627	0.002	0.002	0.000	0.000	0.000	0.000
147	A	824	SER	0	-0.026	-0.009	50.391	0.002	0.002	0.000	0.000	0.000	0.000
148	A	825	LEU	0	-0.032	-0.018	52.625	0.001	0.001	0.000	0.000	0.000	0.000
149	A	826	SER	0	0.004	-0.004	56.152	0.002	0.002	0.000	0.000	0.000	0.000
150	A	827	ALA	0	0.005	-0.002	59.718	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	828	SER	0	-0.017	0.010	62.936	0.002	0.002	0.000	0.000	0.000	0.000
152	A	829	LEU	0	0.026	0.019	65.889	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	830	THR	0	-0.008	-0.011	69.386	0.002	0.002	0.000	0.000	0.000	0.000
154	A	831	GLY	0	0.053	0.019	72.181	0.000	0.000	0.000	0.000	0.000	0.000
155	A	832	THR	0	-0.012	-0.010	75.724	0.000	0.000	0.000	0.000	0.000	0.000
156	A	833	ALA	0	0.034	0.006	77.072	0.001	0.001	0.000	0.000	0.000	0.000
157	A	834	SER	0	-0.044	-0.018	72.832	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	835	GLU	-1	-0.900	-0.933	73.955	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	836	GLY	0	0.004	-0.004	75.116	0.001	0.001	0.000	0.000	0.000	0.000
160	A	837	ALA	0	-0.037	0.000	72.546	0.000	0.000	0.000	0.000	0.000	0.000
161	A	838	THR	0	-0.033	-0.027	68.639	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	839	VAL	0	0.009	-0.006	63.585	0.000	0.000	0.000	0.000	0.000	0.000
163	A	840	SER	0	-0.012	0.009	62.343	0.001	0.001	0.000	0.000	0.000	0.000
164	A	841	SER	0	-0.013	-0.007	58.454	0.000	0.000	0.000	0.000	0.000	0.000
165	A	842	TRP	0	0.028	0.012	56.662	0.000	0.000	0.000	0.000	0.000	0.000
166	A	843	THR	0	-0.055	-0.033	55.589	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	844	GLU	-1	-0.789	-0.870	49.040	-0.109	-0.109	0.000	0.000	0.000	0.000
168	A	845	LYS	1	0.855	0.918	53.093	0.084	0.084	0.000	0.000	0.000	0.000
169	A	846	GLY	0	0.043	0.035	49.377	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	847	ASP	-1	-0.881	-0.951	47.611	-0.116	-0.116	0.000	0.000	0.000	0.000
171	A	848	GLY	0	-0.021	-0.001	49.446	0.003	0.003	0.000	0.000	0.000	0.000
172	A	849	SER	0	-0.030	0.002	50.956	0.006	0.006	0.000	0.000	0.000	0.000
173	A	850	TYR	0	-0.017	-0.034	50.241	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	851	VAL	0	-0.006	-0.015	56.163	0.002	0.002	0.000	0.000	0.000	0.000
175	A	852	ALA	0	0.016	0.010	59.428	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	853	THR	0	0.011	0.008	62.100	0.001	0.001	0.000	0.000	0.000	0.000
177	A	854	LEU	0	-0.010	0.002	65.690	0.000	0.000	0.000	0.000	0.000	0.000
178	A	855	THR	0	0.016	-0.003	68.302	0.000	0.000	0.000	0.000	0.000	0.000
179	A	856	THR	0	-0.015	-0.010	71.436	0.001	0.001	0.000	0.000	0.000	0.000
180	A	857	GLY	0	0.066	0.029	74.659	0.000	0.000	0.000	0.000	0.000	0.000
181	A	858	GLY	0	0.007	-0.022	77.327	0.000	0.000	0.000	0.000	0.000	0.000
182	A	859	LYS	1	0.795	0.906	79.563	0.040	0.040	0.000	0.000	0.000	0.000
183	A	860	THR	0	0.006	0.010	79.763	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	861	GLY	0	-0.029	-0.023	80.801	0.001	0.001	0.000	0.000	0.000	0.000
185	A	862	GLU	-1	-0.830	-0.884	76.816	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	863	LEU	0	-0.020	0.002	72.031	0.001	0.001	0.000	0.000	0.000	0.000
187	A	864	ARG	1	0.895	0.956	70.036	0.047	0.047	0.000	0.000	0.000	0.000
188	A	865	VAL	0	0.023	0.006	65.109	0.000	0.000	0.000	0.000	0.000	0.000
189	A	866	MET	0	-0.026	0.009	62.687	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	867	PRO	0	0.027	0.011	59.517	0.000	0.000	0.000	0.000	0.000	0.000
191	A	868	LEU	0	-0.039	-0.018	59.253	0.001	0.001	0.000	0.000	0.000	0.000
192	A	869	PHE	0	0.075	0.025	49.524	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	870	ASN	0	-0.014	-0.011	50.440	0.002	0.002	0.000	0.000	0.000	0.000
194	A	871	GLY	0	-0.009	-0.003	54.954	0.002	0.002	0.000	0.000	0.000	0.000
195	A	872	GLN	0	0.020	0.016	56.794	0.005	0.005	0.000	0.000	0.000	0.000
196	A	873	PRO	0	-0.014	-0.022	58.431	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	874	ALA	0	0.020	0.010	56.611	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	875	ALA	0	-0.003	-0.016	57.573	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	876	THR	0	-0.014	-0.012	60.110	0.002	0.002	0.000	0.000	0.000	0.000
200	A	877	GLU	-1	-0.980	-0.985	62.050	-0.056	-0.056	0.000	0.000	0.000	0.000
201	A	878	ALA	0	-0.053	-0.030	64.873	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	879	ALA	0	0.038	0.031	66.067	0.001	0.001	0.000	0.000	0.000	0.000
203	A	880	GLN	0	-0.039	-0.048	67.763	0.000	0.000	0.000	0.000	0.000	0.000
204	A	881	LEU	0	-0.001	0.012	71.019	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	882	THR	0	-0.031	-0.033	73.931	0.001	0.001	0.000	0.000	0.000	0.000
206	A	883	VAL	0	-0.019	-0.004	76.172	0.000	0.000	0.000	0.000	0.000	0.000
207	A	884	ILE	0	0.003	-0.004	78.541	0.002	0.002	0.000	0.000	0.000	0.000
208	A	885	ALA	0	0.015	-0.009	81.540	0.000	0.000	0.000	0.000	0.000	0.000
209	A	886	GLY	0	0.024	-0.002	81.886	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	887	GLU	-1	-0.970	-0.987	82.540	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	888	MET	0	-0.095	-0.032	84.163	0.001	0.001	0.000	0.000	0.000	0.000
212	A	889	SER	0	0.057	0.033	87.718	0.000	0.000	0.000	0.000	0.000	0.000
213	A	890	SER	0	0.005	-0.003	89.457	0.001	0.001	0.000	0.000	0.000	0.000
214	A	891	ALA	0	-0.020	-0.016	91.776	0.001	0.001	0.000	0.000	0.000	0.000
215	A	892	ASN	0	-0.041	-0.015	89.669	0.001	0.001	0.000	0.000	0.000	0.000
216	A	893	SER	0	-0.009	-0.001	92.573	0.000	0.000	0.000	0.000	0.000	0.000
217	A	894	THR	0	-0.045	-0.032	95.152	0.000	0.000	0.000	0.000	0.000	0.000
218	A	895	LEU	0	0.016	0.008	98.961	0.000	0.000	0.000	0.000	0.000	0.000
219	A	896	VAL	0	-0.036	-0.007	101.536	0.000	0.000	0.000	0.000	0.000	0.000
220	A	897	ALA	0	0.020	0.006	105.154	0.000	0.000	0.000	0.000	0.000	0.000
221	A	898	ASP	-1	-0.801	-0.859	108.124	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	899	ASN	0	0.029	0.012	110.902	0.001	0.001	0.000	0.000	0.000	0.000
223	A	900	LYS	1	0.981	0.983	112.187	0.022	0.022	0.000	0.000	0.000	0.000
224	A	901	THR	0	-0.040	-0.023	113.190	0.000	0.000	0.000	0.000	0.000	0.000
225	A	902	PRO	0	-0.002	0.017	112.944	0.000	0.000	0.000	0.000	0.000	0.000
226	A	903	THR	0	0.034	0.015	116.254	0.000	0.000	0.000	0.000	0.000	0.000
227	A	904	VAL	0	0.009	0.006	116.767	0.000	0.000	0.000	0.000	0.000	0.000
228	A	905	LYS	1	0.769	0.876	113.667	0.023	0.023	0.000	0.000	0.000	0.000
229	A	906	THR	0	-0.037	-0.001	116.271	0.000	0.000	0.000	0.000	0.000	0.000
230	A	907	THR	0	0.008	-0.017	111.601	0.000	0.000	0.000	0.000	0.000	0.000
231	A	908	THR	0	-0.088	-0.067	109.457	0.000	0.000	0.000	0.000	0.000	0.000
232	A	909	GLU	-1	-0.932	-0.967	106.328	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	910	LEU	0	-0.049	-0.026	103.613	0.000	0.000	0.000	0.000	0.000	0.000
234	A	911	THR	0	0.035	-0.003	101.826	0.000	0.000	0.000	0.000	0.000	0.000
235	A	912	PHE	0	0.008	-0.016	94.168	0.000	0.000	0.000	0.000	0.000	0.000
236	A	913	THR	0	-0.035	-0.003	95.866	0.000	0.000	0.000	0.000	0.000	0.000
237	A	914	MET	0	-0.011	0.004	91.077	0.000	0.000	0.000	0.000	0.000	0.000
238	A	915	LYS	1	0.919	0.961	90.634	0.030	0.030	0.000	0.000	0.000	0.000
239	A	916	ASP	-1	-0.639	-0.781	84.847	-0.037	-0.037	0.000	0.000	0.000	0.000
240	A	917	ALA	0	-0.014	-0.022	84.527	0.001	0.001	0.000	0.000	0.000	0.000
241	A	918	TYR	0	-0.025	-0.015	79.850	0.001	0.001	0.000	0.000	0.000	0.000
242	A	919	GLY	0	-0.025	0.003	86.401	0.001	0.001	0.000	0.000	0.000	0.000
243	A	920	ASN	0	-0.071	-0.050	84.184	0.001	0.001	0.000	0.000	0.000	0.000
244	A	921	PRO	0	-0.029	-0.011	88.200	0.000	0.000	0.000	0.000	0.000	0.000
245	A	922	VAL	0	0.037	0.003	87.327	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	923	THR	0	-0.069	-0.041	87.724	0.001	0.001	0.000	0.000	0.000	0.000
247	A	924	GLY	0	0.001	-0.001	87.817	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	925	LEU	0	-0.038	-0.020	86.800	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	926	LYS	1	0.861	0.910	89.509	0.033	0.033	0.000	0.000	0.000	0.000
250	A	927	PRO	0	-0.004	0.007	92.004	0.000	0.000	0.000	0.000	0.000	0.000
251	A	928	ASP	-1	-0.808	-0.911	92.052	-0.035	-0.035	0.000	0.000	0.000	0.000
252	A	929	ALA	0	-0.027	-0.014	95.032	0.001	0.001	0.000	0.000	0.000	0.000
253	A	930	PRO	0	-0.004	-0.012	97.943	0.000	0.000	0.000	0.000	0.000	0.000
254	A	931	VAL	0	-0.020	0.003	97.912	0.000	0.000	0.000	0.000	0.000	0.000
255	A	932	PHE	0	0.011	0.004	100.940	0.000	0.000	0.000	0.000	0.000	0.000
256	A	933	SER	0	0.001	-0.005	104.515	0.000	0.000	0.000	0.000	0.000	0.000
257	A	934	GLY	0	0.079	0.036	106.384	0.000	0.000	0.000	0.000	0.000	0.000
258	A	935	ALA	0	0.046	0.022	109.800	0.000	0.000	0.000	0.000	0.000	0.000
259	A	936	ALA	0	0.044	0.035	112.497	0.000	0.000	0.000	0.000	0.000	0.000
260	A	937	SER	0	-0.093	-0.060	107.958	0.000	0.000	0.000	0.000	0.000	0.000
261	A	938	THR	0	-0.085	-0.073	109.822	0.000	0.000	0.000	0.000	0.000	0.000
262	A	939	GLY	0	0.030	0.034	112.159	0.000	0.000	0.000	0.000	0.000	0.000
263	A	940	SER	0	0.002	-0.001	113.010	0.000	0.000	0.000	0.000	0.000	0.000
264	A	941	GLU	-1	-0.845	-0.904	112.635	-0.023	-0.023	0.000	0.000	0.000	0.000
265	A	942	ARG	1	0.937	0.979	105.334	0.026	0.026	0.000	0.000	0.000	0.000
266	A	943	PRO	0	-0.015	-0.012	108.061	0.000	0.000	0.000	0.000	0.000	0.000
267	A	944	SER	0	-0.026	-0.006	105.843	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	945	ALA	0	0.010	0.010	102.686	0.000	0.000	0.000	0.000	0.000	0.000
269	A	946	GLY	0	0.029	0.025	103.346	0.000	0.000	0.000	0.000	0.000	0.000
270	A	947	ASN	0	-0.022	-0.021	99.133	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	948	TRP	0	0.024	0.028	97.036	0.001	0.001	0.000	0.000	0.000	0.000
272	A	949	THR	0	-0.065	-0.040	97.797	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	950	GLU	-1	-0.746	-0.845	92.389	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	951	LYS	1	0.904	0.953	96.651	0.027	0.027	0.000	0.000	0.000	0.000
275	A	952	GLY	0	0.020	0.016	97.565	0.001	0.001	0.000	0.000	0.000	0.000
276	A	953	ASN	0	0.005	0.000	90.457	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	954	GLY	0	0.076	0.051	92.889	0.000	0.000	0.000	0.000	0.000	0.000
278	A	955	VAL	0	-0.074	-0.036	93.477	0.000	0.000	0.000	0.000	0.000	0.000
279	A	956	TYR	0	-0.015	-0.043	91.479	0.000	0.000	0.000	0.000	0.000	0.000
280	A	957	VAL	0	0.005	0.001	98.186	0.000	0.000	0.000	0.000	0.000	0.000
281	A	958	SER	0	-0.009	-0.015	101.409	0.000	0.000	0.000	0.000	0.000	0.000
282	A	959	THR	0	0.005	0.019	103.320	0.000	0.000	0.000	0.000	0.000	0.000
283	A	960	LEU	0	-0.019	-0.006	106.435	0.000	0.000	0.000	0.000	0.000	0.000
284	A	961	THR	0	0.016	0.001	107.906	0.001	0.001	0.000	0.000	0.000	0.000
285	A	962	LEU	0	-0.026	-0.013	110.246	0.000	0.000	0.000	0.000	0.000	0.000
286	A	963	GLY	0	0.057	0.020	112.506	0.000	0.000	0.000	0.000	0.000	0.000
287	A	964	SER	0	-0.011	-0.032	113.310	0.000	0.000	0.000	0.000	0.000	0.000
288	A	965	ALA	0	-0.022	0.009	114.729	0.000	0.000	0.000	0.000	0.000	0.000
289	A	966	ALA	0	0.023	0.009	115.740	0.000	0.000	0.000	0.000	0.000	0.000
290	A	967	GLY	0	-0.005	-0.009	116.331	0.000	0.000	0.000	0.000	0.000	0.000
291	A	968	GLN	0	-0.022	-0.015	110.830	0.000	0.000	0.000	0.000	0.000	0.000
292	A	969	LEU	0	-0.031	-0.004	108.336	0.000	0.000	0.000	0.000	0.000	0.000
293	A	970	SER	0	-0.023	0.004	104.522	0.000	0.000	0.000	0.000	0.000	0.000
294	A	971	VAL	0	0.030	-0.007	102.969	0.000	0.000	0.000	0.000	0.000	0.000
295	A	972	MET	0	-0.031	-0.001	97.911	0.000	0.000	0.000	0.000	0.000	0.000
296	A	973	PRO	0	0.036	0.026	97.319	0.000	0.000	0.000	0.000	0.000	0.000
297	A	974	ARG	1	0.888	0.945	93.837	0.032	0.032	0.000	0.000	0.000	0.000
298	A	975	VAL	0	0.073	0.028	89.386	0.000	0.000	0.000	0.000	0.000	0.000
299	A	976	ASN	0	0.007	0.013	86.580	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	977	GLY	0	0.008	0.009	88.045	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	978	GLN	0	0.010	0.012	86.646	0.001	0.001	0.000	0.000	0.000	0.000
302	A	979	ASN	0	-0.038	-0.039	91.034	0.000	0.000	0.000	0.000	0.000	0.000
303	A	980	ALA	0	0.053	0.024	92.682	0.000	0.000	0.000	0.000	0.000	0.000
304	A	981	VAL	0	0.015	-0.008	94.182	0.000	0.000	0.000	0.000	0.000	0.000
305	A	982	ALA	0	0.012	0.010	95.913	0.000	0.000	0.000	0.000	0.000	0.000
306	A	983	GLN	0	-0.039	-0.034	96.811	0.001	0.001	0.000	0.000	0.000	0.000
307	A	984	PRO	0	-0.029	0.002	100.451	0.000	0.000	0.000	0.000	0.000	0.000
308	A	985	LEU	0	0.038	0.033	102.382	0.000	0.000	0.000	0.000	0.000	0.000
309	A	986	VAL	0	-0.030	-0.022	104.977	0.000	0.000	0.000	0.000	0.000	0.000
310	A	987	LEU	0	-0.012	0.002	108.322	0.000	0.000	0.000	0.000	0.000	0.000
311	A	988	ASN	0	-0.033	-0.030	111.332	0.000	0.000	0.000	0.000	0.000	0.000
312	A	989	VAL	0	0.020	0.016	113.450	0.000	0.000	0.000	0.000	0.000	0.000
313	A	990	ALA	0	0.023	0.016	116.135	0.000	0.000	0.000	0.000	0.000	0.000
314	A	991	GLY	0	0.048	0.015	119.919	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:678:PHE)