FMO DATABASE

FMODB ID: 8NJ3Y

Calculation Name: 2DYB-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-dimethylarsinoyl-cysteine

ligand 3-letter code: CAF

PDB ID: 2DYB

Chain ID: A

ChEMBL ID:

UniProt ID: Q15080

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	-4287362.685659
FMO2-HF: Nuclear repulsion	4164857.433997
FMO2-HF: Total energy	-122505.251663
FMO2-MP2: Total energy	-122860.443681

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:9:ALA)

Summations of interaction energy for fragment #1(A:9:ALA)

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.
2.357	5.327	2.936	-2.521	-3.383	-0.002

Interaction energy analysis for fragmet #1(A:9:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.001

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	11	SER	0	0.040	0.008	3.799	-0.108	1.539	-0.003	-0.719	-0.925	0.003
4	A	12	ASP	-1	-0.950	-0.989	2.107	1.568	2.260	2.934	-1.546	-2.079	-0.005
5	A	13	PHE	0	0.037	0.020	3.651	1.195	1.792	0.006	-0.252	-0.351	0.000
6	A	14	GLU	-1	-0.877	-0.954	5.360	-1.752	-1.718	-0.001	-0.004	-0.028	0.000
7	A	15	GLN	0	-0.071	-0.026	6.369	0.530	0.530	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.070	-0.014	7.636	0.260	0.260	0.000	0.000	0.000	0.000
9	A	17	PRO	0	0.001	-0.004	10.447	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.802	-0.925	13.280	-0.427	-0.427	0.000	0.000	0.000	0.000
11	A	19	ASP	-1	-0.835	-0.887	15.279	-0.125	-0.125	0.000	0.000	0.000	0.000
12	A	20	VAL	0	0.017	0.010	11.072	0.055	0.055	0.000	0.000	0.000	0.000
13	A	21	ALA	0	-0.004	-0.004	14.155	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	22	ILE	0	0.015	0.006	10.790	0.023	0.023	0.000	0.000	0.000	0.000
15	A	23	SER	0	-0.043	-0.036	12.949	0.051	0.051	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.032	0.024	15.761	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	25	ASN	0	-0.018	-0.012	18.444	0.040	0.040	0.000	0.000	0.000	0.000
18	A	26	ILE	0	-0.022	-0.018	21.530	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.029	-0.011	25.244	0.000	0.000	0.000	0.000	0.000	0.000
20	A	28	ASP	-1	-0.848	-0.917	27.572	0.027	0.027	0.000	0.000	0.000	0.000
21	A	29	ILE	0	-0.064	-0.022	30.508	0.006	0.006	0.000	0.000	0.000	0.000
22	A	30	GLU	-1	-0.801	-0.879	33.119	0.013	0.013	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.867	-0.911	35.933	0.035	0.035	0.000	0.000	0.000	0.000
24	A	32	LYS	1	0.905	0.962	35.561	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	33	ARG	1	0.822	0.873	39.042	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	34	GLY	0	0.035	0.027	40.053	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	35	PHE	0	0.020	-0.004	38.843	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	36	THR	0	0.006	-0.005	40.666	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	37	SER	0	-0.010	0.021	40.931	0.001	0.001	0.000	0.000	0.000	0.000
30	A	38	HIS	0	-0.096	-0.061	35.320	0.005	0.005	0.000	0.000	0.000	0.000
31	A	39	PHE	0	0.080	0.031	34.949	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.045	-0.018	31.068	0.005	0.005	0.000	0.000	0.000	0.000
33	A	41	PHE	0	-0.011	-0.023	28.030	0.000	0.000	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.020	0.004	28.457	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	43	ILE	0	0.011	0.009	22.417	0.003	0.003	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.794	-0.880	22.534	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	45	VAL	0	-0.021	-0.016	18.390	0.013	0.013	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.886	0.956	16.729	0.105	0.105	0.000	0.000	0.000	0.000
39	A	47	THR	0	0.006	-0.003	15.568	0.023	0.023	0.000	0.000	0.000	0.000
40	A	48	LYS	1	0.886	0.975	9.705	0.855	0.855	0.000	0.000	0.000	0.000
41	A	49	GLY	0	0.005	-0.005	13.474	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	50	GLY	0	-0.053	-0.018	16.654	0.007	0.007	0.000	0.000	0.000	0.000
43	A	51	SER	0	-0.047	-0.015	18.080	0.021	0.021	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.807	0.865	20.029	0.033	0.033	0.000	0.000	0.000	0.000
45	A	53	TYR	0	-0.050	-0.038	20.586	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.008	0.008	24.049	0.009	0.009	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.026	0.010	22.677	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	56	TYR	0	-0.020	-0.015	26.635	0.005	0.005	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.808	0.899	24.558	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	58	ARG	1	0.898	0.949	28.530	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	59	TYR	0	0.097	0.027	28.733	0.003	0.003	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.808	0.870	29.108	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	61	GLN	0	0.062	0.028	27.582	0.002	0.002	0.000	0.000	0.000	0.000
54	A	62	PHE	0	0.048	0.031	22.704	0.001	0.001	0.000	0.000	0.000	0.000
55	A	63	HIS	0	0.009	0.002	25.156	0.012	0.012	0.000	0.000	0.000	0.000
56	A	64	ALA	0	-0.036	-0.022	26.833	0.007	0.007	0.000	0.000	0.000	0.000
57	A	65	LEU	0	0.023	0.029	20.313	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	66	GLN	0	-0.028	-0.020	22.658	0.010	0.010	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.002	-0.011	23.735	0.006	0.006	0.000	0.000	0.000	0.000
60	A	68	LYS	1	0.874	0.945	23.833	-0.096	-0.096	0.000	0.000	0.000	0.000
61	A	69	LEU	0	-0.033	-0.030	18.263	0.007	0.007	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.893	-0.965	21.460	0.221	0.221	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.990	-0.976	23.315	0.118	0.118	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.792	0.869	19.754	-0.137	-0.137	0.000	0.000	0.000	0.000
65	A	73	PHE	0	-0.041	-0.031	17.273	0.007	0.007	0.000	0.000	0.000	0.000
66	A	74	GLY	0	-0.001	0.023	20.782	0.032	0.032	0.000	0.000	0.000	0.000
67	A	84	CAF	0	0.022	0.013	12.051	0.041	0.041	0.000	0.000	0.000	0.000
68	A	85	THR	0	-0.051	-0.044	13.560	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	86	LEU	0	0.043	0.031	16.084	0.024	0.024	0.000	0.000	0.000	0.000
70	A	87	PRO	0	-0.030	0.011	16.442	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	88	THR	0	0.022	0.001	19.311	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	89	LEU	0	-0.043	-0.017	22.989	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	90	PRO	0	-0.005	-0.005	25.388	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	91	ALA	0	0.014	0.019	28.068	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	92	LYS	1	0.835	0.897	30.082	-0.135	-0.135	0.000	0.000	0.000	0.000
76	A	93	VAL	0	0.068	0.037	34.459	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	94	TYR	0	0.028	0.002	29.846	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	95	VAL	0	-0.007	-0.015	36.759	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	96	GLY	0	0.071	0.043	40.351	0.000	0.000	0.000	0.000	0.000	0.000
80	A	97	VAL	0	-0.021	0.008	41.380	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	98	LYS	1	0.904	0.929	39.884	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	99	GLN	0	0.017	-0.005	38.027	0.001	0.001	0.000	0.000	0.000	0.000
83	A	100	GLU	-1	-0.871	-0.924	36.782	0.068	0.068	0.000	0.000	0.000	0.000
84	A	101	ILE	0	-0.066	-0.021	36.028	0.005	0.005	0.000	0.000	0.000	0.000
85	A	102	ALA	0	-0.053	-0.034	33.606	0.007	0.007	0.000	0.000	0.000	0.000
86	A	103	GLU	-1	-0.818	-0.928	32.244	0.059	0.059	0.000	0.000	0.000	0.000
87	A	104	MET	0	-0.014	0.006	31.892	0.008	0.008	0.000	0.000	0.000	0.000
88	A	105	ARG	1	0.853	0.927	29.611	-0.083	-0.083	0.000	0.000	0.000	0.000
89	A	106	ILE	0	0.040	0.037	26.980	0.011	0.011	0.000	0.000	0.000	0.000
90	A	107	PRO	0	0.028	0.013	25.318	0.011	0.011	0.000	0.000	0.000	0.000
91	A	108	ALA	0	-0.034	-0.009	24.030	0.017	0.017	0.000	0.000	0.000	0.000
92	A	109	LEU	0	0.005	-0.001	23.516	0.019	0.019	0.000	0.000	0.000	0.000
93	A	110	ASN	0	-0.018	-0.010	21.122	0.008	0.008	0.000	0.000	0.000	0.000
94	A	111	ALA	0	0.000	0.006	19.605	0.020	0.020	0.000	0.000	0.000	0.000
95	A	112	TYR	0	0.030	0.020	18.622	0.035	0.035	0.000	0.000	0.000	0.000
96	A	113	MET	0	0.017	0.022	17.982	0.023	0.023	0.000	0.000	0.000	0.000
97	A	114	LYS	1	0.942	0.980	15.225	-0.163	-0.163	0.000	0.000	0.000	0.000
98	A	115	SER	0	0.009	0.008	13.779	0.064	0.064	0.000	0.000	0.000	0.000
99	A	116	LEU	0	0.006	-0.003	13.368	0.081	0.081	0.000	0.000	0.000	0.000
100	A	117	LEU	0	-0.061	-0.044	12.740	0.024	0.024	0.000	0.000	0.000	0.000
101	A	118	SER	0	-0.059	-0.038	9.643	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	119	LEU	0	-0.088	-0.023	8.759	0.266	0.266	0.000	0.000	0.000	0.000
103	A	120	PRO	0	0.042	0.018	7.450	0.019	0.019	0.000	0.000	0.000	0.000
104	A	121	VAL	0	0.088	0.050	5.929	-0.205	-0.205	0.000	0.000	0.000	0.000
105	A	122	TRP	0	-0.020	-0.024	8.608	-0.145	-0.145	0.000	0.000	0.000	0.000
106	A	123	VAL	0	-0.025	-0.014	11.527	-0.057	-0.057	0.000	0.000	0.000	0.000
107	A	124	LEU	0	-0.018	0.004	9.682	-0.066	-0.066	0.000	0.000	0.000	0.000
108	A	125	MET	0	-0.058	-0.029	12.684	-0.077	-0.077	0.000	0.000	0.000	0.000
109	A	126	ASP	-1	-0.798	-0.882	14.422	0.121	0.121	0.000	0.000	0.000	0.000
110	A	127	GLU	-1	-0.898	-0.937	17.463	0.006	0.006	0.000	0.000	0.000	0.000
111	A	128	ASP	-1	-0.770	-0.866	20.506	0.086	0.086	0.000	0.000	0.000	0.000
112	A	129	VAL	0	-0.003	-0.006	16.006	0.002	0.002	0.000	0.000	0.000	0.000
113	A	130	ARG	1	0.797	0.876	15.298	0.077	0.077	0.000	0.000	0.000	0.000
114	A	131	ILE	0	0.013	-0.013	18.752	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	132	PHE	0	-0.046	-0.005	20.915	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	133	PHE	0	0.028	-0.014	17.517	0.000	0.000	0.000	0.000	0.000	0.000
117	A	134	TYR	0	0.002	0.030	19.837	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	135	GLN	0	-0.054	-0.030	22.481	0.004	0.004	0.000	0.000	0.000	0.000
119	A	136	SER	0	0.006	-0.028	25.535	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	137	PRO	0	0.038	0.001	28.600	0.000	0.000	0.000	0.000	0.000	0.000
121	A	138	TYR	0	0.087	0.056	31.983	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	139	ASP	-1	-0.791	-0.835	27.839	0.018	0.018	0.000	0.000	0.000	0.000
123	A	140	SER	0	-0.049	-0.039	30.283	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	141	GLU	-1	-0.825	-0.916	31.617	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	142	GLN	0	-0.019	-0.031	32.749	0.005	0.005	0.000	0.000	0.000	0.000
126	A	143	VAL	0	-0.002	0.023	30.257	0.001	0.001	0.000	0.000	0.000	0.000
127	A	144	PRO	0	-0.016	-0.012	33.655	0.001	0.001	0.000	0.000	0.000	0.000
128	A	145	GLN	0	0.012	0.007	36.769	0.002	0.002	0.000	0.000	0.000	0.000
129	A	146	ALA	0	0.038	0.024	35.276	0.001	0.001	0.000	0.000	0.000	0.000
130	A	147	LEU	0	0.003	0.002	34.416	0.001	0.001	0.000	0.000	0.000	0.000
131	A	148	ARG	1	0.912	0.958	37.957	0.015	0.015	0.000	0.000	0.000	0.000
132	A	149	ARG	1	0.884	0.920	37.033	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	150	LEU	0	-0.023	-0.011	35.936	0.001	0.001	0.000	0.000	0.000	0.000
134	A	151	ARG	1	0.928	0.960	40.084	0.004	0.004	0.000	0.000	0.000	0.000
135	A	152	PRO	0	0.028	0.046	41.963	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	153	ARG	1	0.920	0.956	41.632	0.011	0.011	0.000	0.000	0.000	0.000
137	A	169	ARG	1	0.862	0.925	44.620	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	170	MET	0	-0.022	-0.013	46.852	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	171	ALA	0	-0.016	0.003	49.969	0.001	0.001	0.000	0.000	0.000	0.000
140	A	172	ALA	0	0.067	0.030	52.739	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	173	PRO	0	-0.015	-0.009	52.799	0.000	0.000	0.000	0.000	0.000	0.000
142	A	174	ARG	1	0.942	0.985	55.890	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	175	ALA	0	-0.006	-0.009	59.629	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	176	GLU	-1	-0.913	-0.944	62.937	0.004	0.004	0.000	0.000	0.000	0.000
145	A	177	ALA	0	0.005	0.016	66.603	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	178	LEU	0	-0.033	-0.015	69.279	0.000	0.000	0.000	0.000	0.000	0.000
147	A	179	PHE	0	-0.015	-0.036	71.901	0.000	0.000	0.000	0.000	0.000	0.000
148	A	180	ASP	-1	-0.821	-0.888	73.304	0.002	0.002	0.000	0.000	0.000	0.000
149	A	181	PHE	0	-0.027	-0.012	70.273	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	182	THR	0	-0.034	-0.012	73.587	0.000	0.000	0.000	0.000	0.000	0.000
151	A	183	GLY	0	0.006	0.002	72.031	0.000	0.000	0.000	0.000	0.000	0.000
152	A	184	ASN	0	-0.055	-0.046	72.381	0.000	0.000	0.000	0.000	0.000	0.000
153	A	185	SER	0	-0.039	-0.031	70.145	0.000	0.000	0.000	0.000	0.000	0.000
154	A	186	LYS	1	0.926	0.946	69.866	0.000	0.000	0.000	0.000	0.000	0.000
155	A	187	LEU	0	0.023	0.013	63.369	0.000	0.000	0.000	0.000	0.000	0.000
156	A	188	GLU	-1	-0.824	-0.876	66.185	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	189	LEU	0	-0.031	-0.007	64.620	0.001	0.001	0.000	0.000	0.000	0.000
158	A	190	ASN	0	-0.009	-0.009	68.120	0.000	0.000	0.000	0.000	0.000	0.000
159	A	191	PHE	0	-0.032	-0.018	68.483	0.001	0.001	0.000	0.000	0.000	0.000
160	A	192	LYS	1	0.900	0.937	71.518	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	193	ALA	0	0.007	0.001	72.124	0.000	0.000	0.000	0.000	0.000	0.000
162	A	194	GLY	0	0.007	0.006	71.373	0.000	0.000	0.000	0.000	0.000	0.000
163	A	195	ASP	-1	-0.803	-0.870	68.528	0.005	0.005	0.000	0.000	0.000	0.000
164	A	196	VAL	0	-0.037	-0.021	63.081	0.000	0.000	0.000	0.000	0.000	0.000
165	A	197	ILE	0	-0.025	-0.001	62.616	0.001	0.001	0.000	0.000	0.000	0.000
166	A	198	PHE	0	0.006	-0.006	57.863	0.000	0.000	0.000	0.000	0.000	0.000
167	A	199	LEU	0	-0.034	-0.032	57.061	0.000	0.000	0.000	0.000	0.000	0.000
168	A	200	LEU	0	-0.038	-0.009	55.504	0.001	0.001	0.000	0.000	0.000	0.000
169	A	201	SER	0	0.027	-0.002	54.248	0.000	0.000	0.000	0.000	0.000	0.000
170	A	202	ARG	1	0.927	0.980	54.958	0.006	0.006	0.000	0.000	0.000	0.000
171	A	203	ILE	0	-0.016	0.011	56.281	0.000	0.000	0.000	0.000	0.000	0.000
172	A	204	ASN	0	0.016	-0.013	57.965	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	205	LYS	1	0.856	0.922	60.083	0.010	0.010	0.000	0.000	0.000	0.000
174	A	206	ASP	-1	-0.835	-0.923	61.829	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	207	TRP	0	-0.001	0.018	62.978	0.001	0.001	0.000	0.000	0.000	0.000
176	A	208	LEU	0	0.011	-0.004	59.332	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.908	-0.935	57.157	0.000	0.000	0.000	0.000	0.000	0.000
178	A	210	GLY	0	0.035	0.011	59.213	0.000	0.000	0.000	0.000	0.000	0.000
179	A	211	THR	0	-0.048	-0.037	59.439	0.000	0.000	0.000	0.000	0.000	0.000
180	A	212	VAL	0	0.000	-0.020	62.321	0.000	0.000	0.000	0.000	0.000	0.000
181	A	213	ARG	1	0.884	0.906	64.720	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	214	GLY	0	0.027	0.033	63.964	0.000	0.000	0.000	0.000	0.000	0.000
183	A	215	ALA	0	-0.022	0.006	64.801	0.000	0.000	0.000	0.000	0.000	0.000
184	A	216	THR	0	0.019	0.006	60.201	0.000	0.000	0.000	0.000	0.000	0.000
185	A	217	GLY	0	0.012	0.015	63.251	0.000	0.000	0.000	0.000	0.000	0.000
186	A	218	ILE	0	-0.002	-0.006	62.255	0.000	0.000	0.000	0.000	0.000	0.000
187	A	219	PHE	0	-0.007	-0.014	62.306	0.000	0.000	0.000	0.000	0.000	0.000
188	A	220	PRO	0	0.041	0.036	65.303	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	221	LEU	0	0.004	-0.012	61.934	0.000	0.000	0.000	0.000	0.000	0.000
190	A	222	SER	0	-0.006	-0.015	65.476	0.000	0.000	0.000	0.000	0.000	0.000
191	A	223	PHE	0	-0.016	-0.008	68.715	0.000	0.000	0.000	0.000	0.000	0.000
192	A	224	VAL	0	0.026	0.018	64.234	0.001	0.001	0.000	0.000	0.000	0.000
193	A	225	LYS	1	0.921	0.987	63.588	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	226	ILE	0	0.004	-0.010	58.976	0.001	0.001	0.000	0.000	0.000	0.000
195	A	227	LEU	0	-0.072	-0.040	61.250	0.000	0.000	0.000	0.000	0.000	0.000
196	A	228	LYS	1	0.823	0.910	51.597	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	229	ASP	-1	-0.798	-0.899	54.962	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	230	PHE	0	-0.019	-0.024	52.214	0.001	0.001	0.000	0.000	0.000	0.000
199	A	231	PRO	0	-0.042	-0.017	47.782	0.000	0.000	0.000	0.000	0.000	0.000
200	A	232	GLU	-1	-0.879	-0.927	47.654	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	233	GLU	-1	-0.817	-0.908	45.544	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	234	ASP	-1	-0.951	-0.985	42.328	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	235	ASP	-1	-0.899	-0.917	41.895	0.003	0.003	0.000	0.000	0.000	0.000
204	A	236	PRO	0	-0.010	-0.015	38.555	0.000	0.000	0.000	0.000	0.000	0.000
205	A	237	THR	0	-0.114	-0.071	40.369	0.004	0.004	0.000	0.000	0.000	0.000
206	A	238	ASN	0	-0.020	-0.011	39.114	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	239	TRP	0	-0.003	-0.020	43.216	0.002	0.002	0.000	0.000	0.000	0.000
208	A	240	LEU	0	-0.008	0.001	45.434	0.000	0.000	0.000	0.000	0.000	0.000
209	A	241	ARG	1	0.833	0.887	47.216	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	242	CYS	0	-0.052	-0.015	50.573	0.002	0.002	0.000	0.000	0.000	0.000
211	A	243	TYR	0	0.011	0.000	52.868	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	244	TYR	0	-0.089	-0.056	56.223	0.002	0.002	0.000	0.000	0.000	0.000
213	A	245	TYR	0	-0.019	-0.038	57.294	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	246	GLU	-1	-0.903	-0.937	61.003	0.014	0.014	0.000	0.000	0.000	0.000
215	A	247	ASP	-1	-0.885	-0.930	63.981	0.015	0.015	0.000	0.000	0.000	0.000
216	A	248	THR	0	-0.052	-0.022	67.500	0.000	0.000	0.000	0.000	0.000	0.000
217	A	249	ILE	0	0.001	-0.003	65.182	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	250	SER	0	0.029	0.006	61.518	0.001	0.001	0.000	0.000	0.000	0.000
219	A	251	THR	0	-0.031	-0.008	60.625	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	252	ILE	0	0.023	0.010	55.500	0.001	0.001	0.000	0.000	0.000	0.000
221	A	253	LYS	1	0.852	0.925	53.533	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	254	ASP	-1	-0.782	-0.846	50.918	0.008	0.008	0.000	0.000	0.000	0.000
223	A	255	ILE	0	-0.054	-0.035	47.964	0.000	0.000	0.000	0.000	0.000	0.000
224	A	256	ALA	0	0.036	0.027	46.723	0.000	0.000	0.000	0.000	0.000	0.000
225	A	257	VAL	0	-0.032	-0.028	41.408	0.002	0.002	0.000	0.000	0.000	0.000
226	A	258	GLU	-1	-0.827	-0.913	39.885	0.018	0.018	0.000	0.000	0.000	0.000
227	A	259	GLU	-1	-0.840	-0.919	36.772	0.041	0.041	0.000	0.000	0.000	0.000
228	A	260	ASP	-1	-0.766	-0.864	33.116	0.011	0.011	0.000	0.000	0.000	0.000
229	A	261	LEU	0	0.043	0.021	35.963	0.003	0.003	0.000	0.000	0.000	0.000
230	A	262	SER	0	-0.070	-0.075	34.187	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	263	SER	0	-0.094	-0.034	34.735	0.004	0.004	0.000	0.000	0.000	0.000
232	A	264	THR	0	0.016	0.002	35.628	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	265	PRO	0	-0.048	-0.005	36.950	0.004	0.004	0.000	0.000	0.000	0.000
234	A	266	LEU	0	0.022	-0.012	37.164	0.002	0.002	0.000	0.000	0.000	0.000
235	A	267	LEU	0	0.028	0.032	40.720	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	268	LYS	1	0.865	0.893	41.939	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	269	ASP	-1	-0.776	-0.845	39.873	0.047	0.047	0.000	0.000	0.000	0.000
238	A	270	LEU	0	0.008	0.010	43.499	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	271	LEU	0	0.012	0.022	46.118	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	272	GLU	-1	-0.824	-0.888	45.568	0.037	0.037	0.000	0.000	0.000	0.000
241	A	273	LEU	0	-0.050	-0.032	45.462	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	274	THR	0	-0.021	-0.048	48.118	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	275	ARG	1	0.824	0.939	51.169	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	276	ARG	1	0.787	0.880	45.991	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	277	GLU	-1	-0.866	-0.919	50.868	0.017	0.017	0.000	0.000	0.000	0.000
246	A	278	PHE	0	-0.019	-0.020	53.617	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	279	GLN	0	-0.085	-0.035	55.595	0.000	0.000	0.000	0.000	0.000	0.000
248	A	280	ARG	1	0.823	0.891	56.824	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	281	GLU	-1	-0.808	-0.933	54.243	0.032	0.032	0.000	0.000	0.000	0.000
250	A	282	ASP	-1	-0.842	-0.890	56.073	0.023	0.023	0.000	0.000	0.000	0.000
251	A	283	ILE	0	0.040	0.014	53.921	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	284	ALA	0	-0.070	-0.030	54.232	0.002	0.002	0.000	0.000	0.000	0.000
253	A	285	LEU	0	-0.012	-0.004	48.581	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	286	ASN	0	0.027	0.002	51.542	0.002	0.002	0.000	0.000	0.000	0.000
255	A	287	TYR	0	0.043	0.006	47.308	0.000	0.000	0.000	0.000	0.000	0.000
256	A	288	ARG	1	0.873	0.952	51.079	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	289	ASP	-1	-0.828	-0.907	49.522	0.017	0.017	0.000	0.000	0.000	0.000
258	A	290	ALA	0	-0.001	-0.010	48.329	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	291	GLU	-1	-0.906	-0.948	50.409	0.007	0.007	0.000	0.000	0.000	0.000
260	A	292	GLY	0	-0.074	-0.058	53.677	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	293	ASP	-1	-0.926	-0.933	54.364	0.015	0.015	0.000	0.000	0.000	0.000
262	A	294	LEU	0	-0.034	-0.022	53.977	0.000	0.000	0.000	0.000	0.000	0.000
263	A	295	VAL	0	0.026	0.014	49.458	0.001	0.001	0.000	0.000	0.000	0.000
264	A	296	ARG	1	0.870	0.939	50.697	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	297	LEU	0	-0.001	-0.005	46.299	0.001	0.001	0.000	0.000	0.000	0.000
266	A	298	LEU	0	-0.054	-0.027	48.773	0.000	0.000	0.000	0.000	0.000	0.000
267	A	299	SER	0	-0.003	-0.011	44.095	0.003	0.003	0.000	0.000	0.000	0.000
268	A	300	ASP	-1	-0.776	-0.886	40.195	0.051	0.051	0.000	0.000	0.000	0.000
269	A	301	GLU	-1	-0.812	-0.888	38.661	0.046	0.046	0.000	0.000	0.000	0.000
270	A	302	ASP	-1	-0.747	-0.875	41.273	0.034	0.034	0.000	0.000	0.000	0.000
271	A	303	VAL	0	-0.034	-0.025	41.350	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	304	ALA	0	0.011	-0.003	37.984	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	305	LEU	0	0.004	0.015	39.731	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	306	MET	0	-0.015	0.017	41.944	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	307	VAL	0	-0.053	-0.039	38.689	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	308	ARG	1	0.816	0.890	37.354	-0.041	-0.041	0.000	0.000	0.000	0.000
277	A	309	GLN	0	-0.019	-0.020	39.659	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	310	ALA	0	-0.016	-0.016	43.089	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	311	ARG	1	0.850	0.946	36.769	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	312	GLY	0	0.033	0.023	40.279	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	313	LEU	0	-0.038	-0.013	41.951	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	314	PRO	0	0.017	0.005	44.332	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	315	SER	0	0.011	0.017	42.798	0.001	0.001	0.000	0.000	0.000	0.000
284	A	316	GLN	0	0.013	0.016	44.913	0.000	0.000	0.000	0.000	0.000	0.000
285	A	317	LYS	1	0.837	0.887	44.025	0.014	0.014	0.000	0.000	0.000	0.000
286	A	318	ARG	1	0.865	0.932	40.118	0.006	0.006	0.000	0.000	0.000	0.000
287	A	319	LEU	0	0.002	-0.003	44.474	0.002	0.002	0.000	0.000	0.000	0.000
288	A	320	PHE	0	0.018	0.014	39.479	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	321	PRO	0	0.011	0.001	41.619	0.000	0.000	0.000	0.000	0.000	0.000
290	A	322	TRP	0	0.018	0.010	40.895	0.000	0.000	0.000	0.000	0.000	0.000
291	A	323	LYS	1	0.823	0.904	45.939	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	324	LEU	0	0.024	0.001	47.018	0.001	0.001	0.000	0.000	0.000	0.000
293	A	325	HIS	0	0.009	0.012	50.667	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	326	ILE	0	-0.030	0.001	51.990	0.001	0.001	0.000	0.000	0.000	0.000
295	A	327	THR	0	0.065	0.028	55.464	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	328	GLN	0	0.051	0.030	58.253	0.002	0.002	0.000	0.000	0.000	0.000
297	A	329	LYS	1	0.797	0.903	55.525	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	330	ASP	-1	-0.913	-0.944	60.480	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ALA)