FMO DATABASE

FMODB ID: YYR92

Calculation Name: 3DPT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DPT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KC98

Base Structure: X-ray

Registration Date: 2023-03-14

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	298
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4154556.172114
FMO2-HF: Nuclear repulsion	4033725.364868
FMO2-HF: Total energy	-120830.807246
FMO2-MP2: Total energy	-121183.215369

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:631:SER)

Summations of interaction energy for fragment #1(A:631:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-9.356	-3.567	0.651	-2.521	-3.919	-0.01

Interaction energy analysis for fragmet #1(A:631:SER)

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 : 0.003

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	633	ILE	0	-0.001	0.008	3.784	-2.217	-0.474	0.001	-0.786	-0.958	0.003
4	A	634	LYS	1	0.918	0.958	2.928	-1.350	-0.439	0.130	-0.259	-0.783	0.000
5	A	635	VAL	0	0.035	0.021	4.030	0.223	0.601	0.001	-0.128	-0.250	0.000
6	A	636	LYS	1	0.885	0.924	5.943	-0.146	-0.146	0.000	0.000	0.000	0.000
7	A	637	GLU	-1	-0.845	-0.916	7.623	0.821	0.821	0.000	0.000	0.000	0.000
8	A	638	LYS	1	0.758	0.856	7.946	0.244	0.244	0.000	0.000	0.000	0.000
9	A	639	LEU	0	0.033	0.008	9.822	0.072	0.072	0.000	0.000	0.000	0.000
10	A	640	VAL	0	0.017	0.031	11.806	0.068	0.068	0.000	0.000	0.000	0.000
11	A	641	GLU	-1	-0.829	-0.875	13.197	-0.088	-0.088	0.000	0.000	0.000	0.000
12	A	642	ALA	0	0.018	0.004	14.151	0.025	0.025	0.000	0.000	0.000	0.000
13	A	643	THR	0	-0.049	-0.053	15.687	0.035	0.035	0.000	0.000	0.000	0.000
14	A	644	THR	0	-0.048	-0.018	17.507	0.035	0.035	0.000	0.000	0.000	0.000
15	A	645	ALA	0	-0.068	-0.019	18.821	0.013	0.013	0.000	0.000	0.000	0.000
16	A	646	GLN	0	-0.099	-0.058	18.775	0.006	0.006	0.000	0.000	0.000	0.000
17	A	647	ARG	1	0.838	0.884	21.007	0.114	0.114	0.000	0.000	0.000	0.000
18	A	648	TYR	0	-0.065	-0.066	20.145	0.002	0.002	0.000	0.000	0.000	0.000
19	A	649	LEU	0	-0.012	0.009	14.975	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	650	ASN	0	0.040	0.013	18.937	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	651	ARG	1	0.895	0.945	17.176	0.373	0.373	0.000	0.000	0.000	0.000
22	A	652	THR	0	-0.013	-0.016	16.115	-0.065	-0.065	0.000	0.000	0.000	0.000
23	A	653	GLU	-1	-0.816	-0.888	15.822	-0.336	-0.336	0.000	0.000	0.000	0.000
24	A	654	VAL	0	0.022	0.008	12.575	-0.066	-0.066	0.000	0.000	0.000	0.000
25	A	655	GLU	-1	-0.856	-0.925	11.651	-0.797	-0.797	0.000	0.000	0.000	0.000
26	A	656	LYS	1	0.802	0.892	11.099	0.324	0.324	0.000	0.000	0.000	0.000
27	A	657	ILE	0	0.028	0.024	8.755	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	658	CYS	0	-0.058	-0.022	7.076	-0.248	-0.248	0.000	0.000	0.000	0.000
29	A	659	ASN	0	0.033	0.002	6.403	-0.550	-0.550	0.000	0.000	0.000	0.000
30	A	660	ASP	-1	-0.799	-0.871	7.801	-0.584	-0.584	0.000	0.000	0.000	0.000
31	A	661	SER	0	-0.153	-0.088	3.503	0.535	0.674	0.006	-0.036	-0.109	0.000
32	A	662	GLY	0	-0.002	0.005	2.851	-3.023	-0.886	0.456	-1.191	-1.403	-0.012
33	A	663	ILE	0	-0.029	-0.002	3.038	-0.894	-0.415	0.058	-0.120	-0.417	-0.001
34	A	664	THR	0	0.015	0.001	5.236	0.719	0.721	-0.001	-0.001	0.001	0.000
35	A	665	ASP	-1	-0.847	-0.918	8.650	-0.689	-0.689	0.000	0.000	0.000	0.000
36	A	666	PRO	0	-0.033	-0.028	10.418	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	667	GLY	0	0.036	0.022	13.116	0.045	0.045	0.000	0.000	0.000	0.000
38	A	668	GLU	-1	-0.851	-0.930	5.580	-3.113	-3.113	0.000	0.000	0.000	0.000
39	A	669	ARG	1	0.874	0.931	9.084	1.048	1.048	0.000	0.000	0.000	0.000
40	A	670	LYS	1	0.838	0.909	9.977	0.513	0.513	0.000	0.000	0.000	0.000
41	A	671	THR	0	-0.053	-0.025	11.218	0.105	0.105	0.000	0.000	0.000	0.000
42	A	672	LEU	0	-0.013	-0.007	6.274	0.100	0.100	0.000	0.000	0.000	0.000
43	A	673	LEU	0	0.002	-0.009	10.225	0.138	0.138	0.000	0.000	0.000	0.000
44	A	674	GLY	0	0.045	0.031	12.899	0.102	0.102	0.000	0.000	0.000	0.000
45	A	675	TYR	0	-0.029	-0.021	11.677	0.118	0.118	0.000	0.000	0.000	0.000
46	A	676	LEU	0	-0.013	-0.012	9.873	0.092	0.092	0.000	0.000	0.000	0.000
47	A	677	ASN	0	0.066	0.043	13.950	0.073	0.073	0.000	0.000	0.000	0.000
48	A	678	ASN	0	-0.042	-0.027	17.278	0.046	0.046	0.000	0.000	0.000	0.000
49	A	679	LEU	0	-0.056	-0.016	13.716	0.044	0.044	0.000	0.000	0.000	0.000
50	A	680	GLY	0	-0.012	0.000	17.674	0.035	0.035	0.000	0.000	0.000	0.000
51	A	681	ILE	0	-0.091	-0.033	12.935	0.023	0.023	0.000	0.000	0.000	0.000
52	A	682	VAL	0	-0.014	-0.024	13.694	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	683	LEU	0	-0.023	0.000	16.364	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	684	TYR	0	-0.026	-0.057	16.923	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	685	PHE	0	0.035	0.023	18.958	0.016	0.016	0.000	0.000	0.000	0.000
56	A	686	GLU	-1	-0.754	-0.830	18.986	-0.377	-0.377	0.000	0.000	0.000	0.000
57	A	687	ALA	0	-0.011	-0.006	21.886	0.004	0.004	0.000	0.000	0.000	0.000
58	A	688	LEU	0	-0.061	-0.022	24.687	0.014	0.014	0.000	0.000	0.000	0.000
59	A	689	ASP	-1	-0.821	-0.916	20.298	-0.363	-0.363	0.000	0.000	0.000	0.000
60	A	690	LEU	0	0.038	0.015	23.031	0.001	0.001	0.000	0.000	0.000	0.000
61	A	691	SER	0	-0.013	-0.016	21.553	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	692	GLU	-1	-0.875	-0.944	21.755	-0.232	-0.232	0.000	0.000	0.000	0.000
63	A	693	ILE	0	-0.075	-0.027	22.999	0.004	0.004	0.000	0.000	0.000	0.000
64	A	694	TYR	0	-0.057	-0.014	15.812	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	695	VAL	0	0.005	0.003	14.752	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	696	LEU	0	-0.034	-0.031	18.046	0.024	0.024	0.000	0.000	0.000	0.000
67	A	697	ASP	-1	-0.733	-0.867	19.032	-0.091	-0.091	0.000	0.000	0.000	0.000
68	A	698	PRO	0	0.009	0.001	18.859	0.008	0.008	0.000	0.000	0.000	0.000
69	A	699	HIS	0	0.010	0.017	21.936	0.009	0.009	0.000	0.000	0.000	0.000
70	A	700	TRP	0	0.008	-0.001	23.857	0.004	0.004	0.000	0.000	0.000	0.000
71	A	701	VAL	0	0.024	0.020	24.159	0.005	0.005	0.000	0.000	0.000	0.000
72	A	702	THR	0	-0.037	-0.027	25.378	0.009	0.009	0.000	0.000	0.000	0.000
73	A	703	ILE	0	-0.011	-0.009	27.947	0.007	0.007	0.000	0.000	0.000	0.000
74	A	704	GLY	0	0.012	0.007	29.619	0.004	0.004	0.000	0.000	0.000	0.000
75	A	705	VAL	0	0.052	0.002	30.072	0.004	0.004	0.000	0.000	0.000	0.000
76	A	706	TYR	0	-0.008	0.008	32.059	0.006	0.006	0.000	0.000	0.000	0.000
77	A	707	ARG	1	0.863	0.927	33.651	0.044	0.044	0.000	0.000	0.000	0.000
78	A	708	ILE	0	0.003	-0.001	34.272	0.002	0.002	0.000	0.000	0.000	0.000
79	A	709	ILE	0	-0.008	0.009	34.338	0.003	0.003	0.000	0.000	0.000	0.000
80	A	710	ASN	0	-0.028	-0.024	36.513	0.006	0.006	0.000	0.000	0.000	0.000
81	A	711	SER	0	-0.004	-0.002	39.696	0.004	0.004	0.000	0.000	0.000	0.000
82	A	712	SER	0	-0.064	-0.070	41.680	0.001	0.001	0.000	0.000	0.000	0.000
83	A	713	LYS	1	0.844	0.918	44.477	0.031	0.031	0.000	0.000	0.000	0.000
84	A	714	THR	0	0.006	0.002	40.982	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	715	LYS	1	0.820	0.918	42.552	0.019	0.019	0.000	0.000	0.000	0.000
86	A	716	ASN	0	0.020	0.009	45.847	0.003	0.003	0.000	0.000	0.000	0.000
87	A	717	GLY	0	0.072	0.048	44.264	0.000	0.000	0.000	0.000	0.000	0.000
88	A	718	HIS	0	-0.028	0.001	45.026	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	719	LEU	0	0.051	0.026	39.319	0.001	0.001	0.000	0.000	0.000	0.000
90	A	720	ASN	0	0.024	0.019	43.773	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	721	THR	0	0.018	-0.005	40.579	0.000	0.000	0.000	0.000	0.000	0.000
92	A	722	SER	0	-0.009	-0.001	41.653	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	723	ALA	0	-0.017	-0.014	43.493	0.000	0.000	0.000	0.000	0.000	0.000
94	A	724	LEU	0	0.038	0.022	37.170	0.002	0.002	0.000	0.000	0.000	0.000
95	A	725	GLY	0	0.019	0.023	38.778	0.000	0.000	0.000	0.000	0.000	0.000
96	A	726	TYR	0	0.103	0.036	39.394	0.001	0.001	0.000	0.000	0.000	0.000
97	A	727	ILE	0	-0.037	-0.004	38.312	0.002	0.002	0.000	0.000	0.000	0.000
98	A	728	LEU	0	-0.022	-0.003	33.545	0.002	0.002	0.000	0.000	0.000	0.000
99	A	729	ASN	0	-0.075	-0.038	35.562	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	730	GLU	-1	-0.929	-0.960	37.714	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	731	GLU	-1	-0.789	-0.840	41.018	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	732	GLN	0	0.004	0.003	40.336	0.003	0.003	0.000	0.000	0.000	0.000
103	A	733	ILE	0	-0.011	0.000	38.482	0.002	0.002	0.000	0.000	0.000	0.000
104	A	734	ARG	1	0.962	0.986	37.321	0.003	0.003	0.000	0.000	0.000	0.000
105	A	745	LYS	1	0.945	0.955	30.059	0.038	0.038	0.000	0.000	0.000	0.000
106	A	746	PHE	0	0.004	0.017	26.263	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	747	THR	0	0.044	0.020	31.172	0.004	0.004	0.000	0.000	0.000	0.000
108	A	748	TYR	0	-0.017	-0.029	29.073	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	749	THR	0	0.039	0.020	31.117	0.006	0.006	0.000	0.000	0.000	0.000
110	A	750	LEU	0	0.049	0.021	33.689	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	751	LEU	0	0.046	0.010	31.403	0.001	0.001	0.000	0.000	0.000	0.000
112	A	752	GLU	-1	-0.710	-0.787	28.306	-0.118	-0.118	0.000	0.000	0.000	0.000
113	A	753	GLN	0	-0.057	-0.042	30.665	0.003	0.003	0.000	0.000	0.000	0.000
114	A	754	ARG	1	0.945	0.970	33.391	0.101	0.101	0.000	0.000	0.000	0.000
115	A	755	TYR	0	0.042	0.009	23.492	0.006	0.006	0.000	0.000	0.000	0.000
116	A	756	LEU	0	-0.006	0.003	28.717	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	757	LEU	0	-0.012	-0.005	30.883	0.004	0.004	0.000	0.000	0.000	0.000
118	A	758	ASP	-1	-0.857	-0.925	30.405	-0.113	-0.113	0.000	0.000	0.000	0.000
119	A	759	ILE	0	-0.001	0.018	26.022	0.001	0.001	0.000	0.000	0.000	0.000
120	A	760	MET	0	-0.023	-0.017	29.271	0.005	0.005	0.000	0.000	0.000	0.000
121	A	761	LYS	1	0.864	0.930	32.486	0.102	0.102	0.000	0.000	0.000	0.000
122	A	762	GLN	0	-0.003	0.011	26.421	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	763	PHE	0	-0.055	-0.039	25.238	0.000	0.000	0.000	0.000	0.000	0.000
124	A	764	GLU	-1	-0.870	-0.929	30.952	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	765	LEU	0	-0.018	-0.011	32.134	0.007	0.007	0.000	0.000	0.000	0.000
126	A	766	CYS	0	-0.084	-0.050	36.013	0.003	0.003	0.000	0.000	0.000	0.000
127	A	767	TYR	0	0.026	0.011	37.872	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	768	ASP	-1	-0.882	-0.949	40.121	-0.061	-0.061	0.000	0.000	0.000	0.000
129	A	769	GLU	-1	-0.753	-0.865	42.265	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	770	GLY	0	0.014	0.016	45.383	0.001	0.001	0.000	0.000	0.000	0.000
131	A	771	LYS	1	0.802	0.893	46.406	0.043	0.043	0.000	0.000	0.000	0.000
132	A	772	GLY	0	0.017	0.010	44.721	0.002	0.002	0.000	0.000	0.000	0.000
133	A	773	LEU	0	-0.081	-0.035	45.287	0.001	0.001	0.000	0.000	0.000	0.000
134	A	774	PHE	0	0.055	0.007	37.534	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	775	ILE	0	-0.011	-0.003	42.616	0.004	0.004	0.000	0.000	0.000	0.000
136	A	776	ILE	0	-0.009	-0.009	38.932	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	777	PRO	0	0.034	0.012	40.243	0.004	0.004	0.000	0.000	0.000	0.000
138	A	778	SER	0	0.032	0.017	39.567	0.002	0.002	0.000	0.000	0.000	0.000
139	A	779	ASN	0	-0.122	-0.080	40.820	0.004	0.004	0.000	0.000	0.000	0.000
140	A	780	LEU	0	-0.012	0.016	43.465	0.001	0.001	0.000	0.000	0.000	0.000
141	A	781	PRO	0	0.027	0.019	46.767	0.002	0.002	0.000	0.000	0.000	0.000
142	A	782	THR	0	-0.032	-0.023	48.466	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	783	GLN	0	-0.041	-0.029	50.502	0.001	0.001	0.000	0.000	0.000	0.000
144	A	784	ILE	0	0.012	0.005	53.256	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	785	ASP	-1	-0.891	-0.944	55.647	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	786	ASN	0	-0.050	-0.029	58.139	0.001	0.001	0.000	0.000	0.000	0.000
147	A	787	GLU	-1	-0.828	-0.897	56.252	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	788	PRO	0	0.003	0.017	57.828	0.001	0.001	0.000	0.000	0.000	0.000
149	A	789	GLU	-1	-0.841	-0.926	59.758	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	790	ILE	0	-0.072	-0.032	58.772	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	791	THR	0	-0.041	-0.043	61.798	0.001	0.001	0.000	0.000	0.000	0.000
152	A	792	GLU	-1	-0.915	-0.939	65.351	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	793	GLY	0	-0.045	-0.031	65.828	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	794	GLU	-1	-0.925	-0.962	66.463	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	795	PRO	0	-0.024	0.000	61.928	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	796	LEU	0	-0.040	-0.004	57.377	0.001	0.001	0.000	0.000	0.000	0.000
157	A	797	ARG	1	0.911	0.953	57.391	0.010	0.010	0.000	0.000	0.000	0.000
158	A	798	PHE	0	0.030	0.004	49.962	0.001	0.001	0.000	0.000	0.000	0.000
159	A	799	ILE	0	-0.009	0.002	51.689	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	800	MET	0	-0.040	-0.005	45.247	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	801	LYS	1	0.915	0.969	48.170	0.004	0.004	0.000	0.000	0.000	0.000
162	A	802	TYR	0	-0.006	-0.042	41.230	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	803	ASP	-1	-0.915	-0.941	40.981	0.010	0.010	0.000	0.000	0.000	0.000
164	A	804	TYR	0	-0.015	-0.025	34.866	0.000	0.000	0.000	0.000	0.000	0.000
165	A	805	LEU	0	0.005	-0.002	40.839	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	806	PRO	0	-0.014	0.006	36.788	0.001	0.001	0.000	0.000	0.000	0.000
167	A	807	SER	0	-0.004	-0.006	38.826	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	808	THR	0	0.015	-0.006	35.224	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	809	ILE	0	0.004	0.009	38.447	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	810	ILE	0	0.063	0.026	40.692	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	811	PRO	0	-0.005	-0.021	39.466	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	812	ARG	1	0.872	0.927	32.894	0.058	0.058	0.000	0.000	0.000	0.000
173	A	813	LEU	0	0.009	0.015	39.805	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	814	MET	0	-0.008	-0.007	43.165	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	815	ILE	0	-0.033	-0.003	37.526	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	816	ALA	0	-0.003	0.011	41.118	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	817	MET	0	-0.020	-0.011	42.281	0.000	0.000	0.000	0.000	0.000	0.000
178	A	818	GLN	0	-0.025	-0.007	41.333	0.002	0.002	0.000	0.000	0.000	0.000
179	A	819	HIS	0	-0.015	-0.014	44.409	0.004	0.004	0.000	0.000	0.000	0.000
180	A	820	GLN	0	0.033	0.022	48.730	0.002	0.002	0.000	0.000	0.000	0.000
181	A	821	ILE	0	-0.023	0.007	46.906	0.003	0.003	0.000	0.000	0.000	0.000
182	A	822	LEU	0	-0.112	-0.045	51.250	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	823	ASP	-1	-0.852	-0.930	54.864	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	824	ARG	1	0.781	0.859	50.362	0.036	0.036	0.000	0.000	0.000	0.000
185	A	825	MET	0	0.006	0.030	52.851	0.001	0.001	0.000	0.000	0.000	0.000
186	A	826	GLN	0	0.052	0.007	47.384	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	827	TRP	0	0.004	0.007	49.744	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	828	ARG	1	0.837	0.911	44.410	0.015	0.015	0.000	0.000	0.000	0.000
189	A	829	TYR	0	-0.016	-0.021	45.731	0.000	0.000	0.000	0.000	0.000	0.000
190	A	830	GLY	0	0.050	0.032	48.314	0.001	0.001	0.000	0.000	0.000	0.000
191	A	831	MET	0	-0.034	0.012	46.055	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	832	VAL	0	0.039	0.013	50.948	0.001	0.001	0.000	0.000	0.000	0.000
193	A	833	LEU	0	-0.043	-0.026	49.333	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	834	LYS	1	0.956	0.998	53.460	0.037	0.037	0.000	0.000	0.000	0.000
195	A	835	SER	0	-0.001	0.008	54.353	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	836	GLN	0	-0.002	-0.024	52.912	0.001	0.001	0.000	0.000	0.000	0.000
197	A	837	ASP	-1	-0.940	-0.959	53.819	-0.041	-0.041	0.000	0.000	0.000	0.000
198	A	838	HIS	0	-0.031	-0.032	54.204	0.001	0.001	0.000	0.000	0.000	0.000
199	A	839	GLU	-1	-0.898	-0.958	59.200	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	840	GLY	0	-0.025	0.002	62.046	0.001	0.001	0.000	0.000	0.000	0.000
201	A	841	ALA	0	-0.061	-0.041	58.289	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	842	LEU	0	0.028	0.028	57.778	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	843	ALA	0	-0.012	-0.022	54.183	0.001	0.001	0.000	0.000	0.000	0.000
204	A	844	LYS	1	0.777	0.884	54.391	0.015	0.015	0.000	0.000	0.000	0.000
205	A	845	VAL	0	-0.013	-0.008	48.457	0.001	0.001	0.000	0.000	0.000	0.000
206	A	846	VAL	0	0.001	-0.004	50.650	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	847	ALA	0	-0.014	-0.006	46.612	0.000	0.000	0.000	0.000	0.000	0.000
208	A	848	GLU	-1	-0.840	-0.917	48.557	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	849	THR	0	0.016	-0.017	45.166	0.000	0.000	0.000	0.000	0.000	0.000
210	A	850	LYS	1	0.831	0.936	47.581	0.003	0.003	0.000	0.000	0.000	0.000
211	A	851	ASP	-1	-0.882	-0.952	49.600	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	852	SER	0	0.004	0.013	45.037	0.000	0.000	0.000	0.000	0.000	0.000
213	A	853	THR	0	-0.025	-0.031	46.914	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	854	ILE	0	-0.011	-0.011	44.140	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	855	THR	0	-0.025	-0.015	48.757	0.000	0.000	0.000	0.000	0.000	0.000
216	A	856	ILE	0	-0.004	0.007	49.476	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	857	ALA	0	0.011	0.006	53.271	0.001	0.001	0.000	0.000	0.000	0.000
218	A	858	ILE	0	-0.013	-0.010	54.497	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	859	GLN	0	0.091	0.048	58.533	0.002	0.002	0.000	0.000	0.000	0.000
220	A	860	GLY	0	0.083	0.027	61.525	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	861	GLU	-1	-0.847	-0.927	63.869	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	862	PRO	0	0.002	-0.026	63.441	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	863	ARG	1	0.839	0.904	59.585	0.027	0.027	0.000	0.000	0.000	0.000
224	A	864	CYS	0	0.045	0.029	59.947	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	865	LYS	1	0.802	0.929	58.417	0.018	0.018	0.000	0.000	0.000	0.000
226	A	866	ARG	1	0.869	0.930	57.287	0.022	0.022	0.000	0.000	0.000	0.000
227	A	867	GLU	-1	-0.847	-0.919	55.683	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	868	TYR	0	0.016	-0.003	52.477	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	869	LEU	0	-0.007	0.005	52.236	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	870	SER	0	-0.039	-0.013	51.251	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	871	ILE	0	0.038	0.019	48.492	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	872	ILE	0	0.020	-0.003	47.697	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	873	TRP	0	0.008	-0.011	46.953	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	874	TYR	0	-0.013	-0.009	42.509	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	875	GLU	-1	-0.779	-0.895	42.774	-0.056	-0.056	0.000	0.000	0.000	0.000
236	A	876	ILE	0	-0.006	-0.001	42.049	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	877	LYS	1	0.841	0.942	41.538	0.032	0.032	0.000	0.000	0.000	0.000
238	A	878	LYS	1	0.799	0.893	38.749	0.057	0.057	0.000	0.000	0.000	0.000
239	A	879	ILE	0	0.006	0.017	37.290	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	880	ASN	0	0.043	0.016	36.772	0.001	0.001	0.000	0.000	0.000	0.000
241	A	881	ALA	0	-0.017	0.001	35.882	0.003	0.003	0.000	0.000	0.000	0.000
242	A	882	ASN	0	-0.055	-0.026	32.488	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	883	PHE	0	-0.027	-0.014	31.749	0.000	0.000	0.000	0.000	0.000	0.000
244	A	884	THR	0	0.006	0.005	30.053	0.001	0.001	0.000	0.000	0.000	0.000
245	A	885	ASN	0	-0.015	0.002	32.658	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	886	LEU	0	0.008	0.020	35.396	0.003	0.003	0.000	0.000	0.000	0.000
247	A	887	ASP	-1	-0.813	-0.876	38.308	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	888	VAL	0	-0.020	-0.007	41.703	0.001	0.001	0.000	0.000	0.000	0.000
249	A	889	LYS	1	0.828	0.884	44.254	0.001	0.001	0.000	0.000	0.000	0.000
250	A	890	GLU	-1	-0.836	-0.916	47.030	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	891	PHE	0	-0.011	-0.009	50.392	0.001	0.001	0.000	0.000	0.000	0.000
252	A	892	ILE	0	0.017	0.008	53.995	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	893	PRO	0	-0.020	0.000	57.241	0.001	0.001	0.000	0.000	0.000	0.000
254	A	894	LEU	0	0.044	0.022	60.281	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	895	PRO	0	0.012	-0.006	63.555	0.000	0.000	0.000	0.000	0.000	0.000
256	A	896	GLY	0	0.001	-0.002	66.278	0.001	0.001	0.000	0.000	0.000	0.000
257	A	897	HIS	0	0.032	0.023	65.848	0.001	0.001	0.000	0.000	0.000	0.000
258	A	898	PRO	0	0.012	0.010	62.991	0.000	0.000	0.000	0.000	0.000	0.000
259	A	899	ASP	-1	-0.862	-0.939	61.256	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	900	GLU	-1	-0.862	-0.900	60.990	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	901	LEU	0	-0.029	-0.012	55.202	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	902	VAL	0	0.031	0.017	58.055	0.001	0.001	0.000	0.000	0.000	0.000
263	A	903	GLU	-1	-0.868	-0.939	50.083	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	904	TYR	0	0.046	-0.004	50.894	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	905	LYS	1	0.818	0.895	46.696	0.013	0.013	0.000	0.000	0.000	0.000
266	A	906	GLU	-1	-0.928	-0.963	52.582	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	907	LEU	0	0.028	0.017	55.773	0.000	0.000	0.000	0.000	0.000	0.000
268	A	908	LEU	0	0.008	0.008	51.987	0.000	0.000	0.000	0.000	0.000	0.000
269	A	909	GLY	0	-0.051	-0.026	55.418	0.000	0.000	0.000	0.000	0.000	0.000
270	A	910	LEU	0	0.027	-0.001	56.114	0.000	0.000	0.000	0.000	0.000	0.000
271	A	911	GLU	-1	-0.898	-0.939	58.014	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	912	LYS	1	0.895	0.951	52.300	0.015	0.015	0.000	0.000	0.000	0.000
273	A	913	MET	0	-0.088	-0.037	58.253	0.001	0.001	0.000	0.000	0.000	0.000
274	A	914	GLY	0	-0.015	0.013	60.653	0.001	0.001	0.000	0.000	0.000	0.000
275	A	915	ARG	1	0.889	0.938	63.046	0.006	0.006	0.000	0.000	0.000	0.000
276	A	916	ASP	-1	-0.746	-0.862	63.923	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	917	GLU	-1	-0.979	-0.963	66.278	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	918	TYR	0	0.010	-0.004	60.497	0.000	0.000	0.000	0.000	0.000	0.000
279	A	919	VAL	0	0.011	-0.004	64.868	0.000	0.000	0.000	0.000	0.000	0.000
280	A	920	SER	0	0.015	0.011	65.301	0.001	0.001	0.000	0.000	0.000	0.000
281	A	921	GLY	0	0.024	-0.005	66.076	0.000	0.000	0.000	0.000	0.000	0.000
282	A	922	LYS	1	0.815	0.877	61.402	0.000	0.000	0.000	0.000	0.000	0.000
283	A	923	LEU	0	-0.023	-0.010	66.300	0.000	0.000	0.000	0.000	0.000	0.000
284	A	924	GLU	-1	-0.970	-0.962	69.288	0.000	0.000	0.000	0.000	0.000	0.000
285	A	925	LYS	1	0.837	0.915	69.917	0.004	0.004	0.000	0.000	0.000	0.000
286	A	926	VAL	0	-0.018	-0.007	68.941	0.000	0.000	0.000	0.000	0.000	0.000
287	A	927	PHE	0	-0.015	-0.007	65.876	0.000	0.000	0.000	0.000	0.000	0.000
288	A	928	SER	0	-0.024	-0.011	66.971	0.000	0.000	0.000	0.000	0.000	0.000
289	A	929	VAL	0	0.012	-0.012	60.916	0.000	0.000	0.000	0.000	0.000	0.000
290	A	930	SER	0	0.033	-0.011	62.219	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	931	LYS	1	0.962	0.989	63.018	0.012	0.012	0.000	0.000	0.000	0.000
292	A	932	MET	0	-0.035	-0.018	61.304	0.000	0.000	0.000	0.000	0.000	0.000
293	A	933	LEU	0	0.045	0.038	57.076	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	934	ASP	-1	-0.822	-0.888	59.235	-0.020	-0.020	0.000	0.000	0.000	0.000
295	A	935	SER	0	-0.153	-0.064	61.443	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	936	VAL	0	-0.003	-0.016	55.264	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	937	ILE	0	-0.046	-0.029	53.055	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	938	SER	0	-0.054	-0.033	56.736	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:631:SER)