FMO DATABASE

FMODB ID: GYQ91

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	298
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4287754.402033
FMO2-HF: Nuclear repulsion	4165251.059746
FMO2-HF: Total energy	-122503.342287
FMO2-MP2: Total energy	-122858.667895

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.
-1.332	1.335	2.651	-2.304	-3.016	0.009

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 : -0.017 / q_NPA : -0.026

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	0.062	0.018	3.799	0.257	1.626	-0.001	-0.547	-0.822	0.001
4	A	12	ASP	-1	-0.956	-0.973	2.289	0.884	1.758	2.649	-1.586	-1.938	0.007
5	A	13	PHE	0	0.050	0.019	3.640	-0.945	-0.515	0.004	-0.166	-0.268	0.001
6	A	14	GLU	-1	-0.909	-0.983	5.350	-0.913	-0.919	-0.001	-0.005	0.012	0.000
7	A	15	GLN	0	-0.039	-0.021	7.012	-0.177	-0.177	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.089	-0.021	7.589	0.001	0.001	0.000	0.000	0.000	0.000
9	A	17	PRO	0	0.010	-0.002	10.444	-0.117	-0.117	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.792	-0.916	13.269	-0.061	-0.061	0.000	0.000	0.000	0.000
11	A	19	ASP	-1	-0.878	-0.925	15.265	0.108	0.108	0.000	0.000	0.000	0.000
12	A	20	VAL	0	0.004	0.006	11.448	0.006	0.006	0.000	0.000	0.000	0.000
13	A	21	ALA	0	-0.005	-0.009	14.140	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	22	ILE	0	0.017	0.007	10.835	0.025	0.025	0.000	0.000	0.000	0.000
15	A	23	SER	0	-0.060	-0.060	12.929	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.035	0.038	15.753	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	25	ASN	0	-0.026	-0.011	18.702	0.012	0.012	0.000	0.000	0.000	0.000
18	A	26	ILE	0	-0.014	-0.019	21.537	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.030	-0.013	25.254	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	28	ASP	-1	-0.870	-0.918	27.570	0.010	0.010	0.000	0.000	0.000	0.000
21	A	29	ILE	0	-0.067	-0.031	30.516	0.006	0.006	0.000	0.000	0.000	0.000
22	A	30	GLU	-1	-0.805	-0.923	33.132	0.018	0.018	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.868	-0.916	35.916	0.024	0.024	0.000	0.000	0.000	0.000
24	A	32	LYS	1	0.934	0.976	35.824	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	33	ARG	1	0.821	0.880	39.029	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	34	GLY	0	0.068	0.046	40.039	0.000	0.000	0.000	0.000	0.000	0.000
27	A	35	PHE	0	0.041	-0.006	38.643	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	36	THR	0	0.048	0.024	40.502	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	37	SER	0	-0.017	0.021	40.921	0.001	0.001	0.000	0.000	0.000	0.000
30	A	38	HIS	0	-0.098	-0.066	35.370	0.001	0.001	0.000	0.000	0.000	0.000
31	A	39	PHE	0	0.076	0.028	34.936	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.035	-0.019	31.043	0.004	0.004	0.000	0.000	0.000	0.000
33	A	41	PHE	0	-0.027	-0.029	27.993	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.018	0.009	28.442	0.005	0.005	0.000	0.000	0.000	0.000
35	A	43	ILE	0	0.012	0.008	22.406	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.804	-0.891	22.201	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	45	VAL	0	-0.025	-0.017	18.396	0.001	0.001	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.905	0.966	16.507	0.055	0.055	0.000	0.000	0.000	0.000
39	A	47	THR	0	0.020	0.010	15.552	0.005	0.005	0.000	0.000	0.000	0.000
40	A	48	LYS	1	0.835	0.961	9.181	0.065	0.065	0.000	0.000	0.000	0.000
41	A	49	GLY	0	0.016	-0.003	13.453	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	50	GLY	0	-0.059	-0.023	16.621	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	51	SER	0	-0.055	-0.021	18.002	0.001	0.001	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.808	0.866	19.974	0.025	0.025	0.000	0.000	0.000	0.000
45	A	53	TYR	0	-0.054	-0.048	20.608	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.007	0.007	24.030	0.001	0.001	0.000	0.000	0.000	0.000
47	A	55	ILE	0	0.004	0.019	22.782	0.001	0.001	0.000	0.000	0.000	0.000
48	A	56	TYR	0	-0.020	-0.009	26.620	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.824	0.924	24.747	-0.070	-0.070	0.000	0.000	0.000	0.000
50	A	58	ARG	1	0.957	1.000	28.519	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	59	TYR	0	0.108	0.025	28.813	0.005	0.005	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.847	0.909	29.102	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	61	GLN	0	0.047	0.012	27.759	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	62	PHE	0	0.062	0.043	22.849	0.005	0.005	0.000	0.000	0.000	0.000
55	A	63	HIS	0	0.005	-0.001	25.153	0.007	0.007	0.000	0.000	0.000	0.000
56	A	64	ALA	0	-0.023	-0.020	26.833	0.006	0.006	0.000	0.000	0.000	0.000
57	A	65	LEU	0	0.020	0.031	20.480	0.003	0.003	0.000	0.000	0.000	0.000
58	A	66	GLN	0	0.071	0.038	22.661	0.009	0.009	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.028	-0.023	23.737	0.005	0.005	0.000	0.000	0.000	0.000
60	A	68	LYS	1	0.879	0.959	23.797	-0.143	-0.143	0.000	0.000	0.000	0.000
61	A	69	LEU	0	-0.049	-0.040	18.518	0.011	0.011	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.941	-0.998	21.471	0.145	0.145	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.990	-0.974	23.324	0.134	0.134	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.791	0.878	19.921	-0.214	-0.214	0.000	0.000	0.000	0.000
65	A	73	PHE	0	-0.047	-0.038	17.177	0.014	0.014	0.000	0.000	0.000	0.000
66	A	74	GLY	0	0.001	0.024	20.798	0.004	0.004	0.000	0.000	0.000	0.000
67	A	84	CAF	0	0.018	0.019	11.937	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	85	THR	0	-0.060	-0.052	13.373	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	86	LEU	0	0.050	0.027	16.125	0.006	0.006	0.000	0.000	0.000	0.000
70	A	87	PRO	0	-0.043	0.008	16.429	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	88	THR	0	0.042	0.014	19.310	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	89	LEU	0	-0.071	-0.031	22.989	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	90	PRO	0	0.002	0.000	25.482	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	91	ALA	0	0.021	0.015	28.072	0.002	0.002	0.000	0.000	0.000	0.000
75	A	92	LYS	1	0.849	0.907	30.312	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	93	VAL	0	0.059	0.032	34.456	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	94	TYR	0	0.019	0.005	29.845	0.000	0.000	0.000	0.000	0.000	0.000
78	A	95	VAL	0	-0.009	-0.017	36.744	0.001	0.001	0.000	0.000	0.000	0.000
79	A	96	GLY	0	0.076	0.046	40.341	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	97	VAL	0	-0.021	0.010	41.347	0.001	0.001	0.000	0.000	0.000	0.000
81	A	98	LYS	1	0.907	0.930	39.878	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	99	GLN	0	0.030	0.006	38.014	0.002	0.002	0.000	0.000	0.000	0.000
83	A	100	GLU	-1	-0.867	-0.922	36.818	0.019	0.019	0.000	0.000	0.000	0.000
84	A	101	ILE	0	-0.064	-0.019	36.073	0.002	0.002	0.000	0.000	0.000	0.000
85	A	102	ALA	0	-0.050	-0.030	33.606	0.004	0.004	0.000	0.000	0.000	0.000
86	A	103	GLU	-1	-0.836	-0.941	32.284	0.017	0.017	0.000	0.000	0.000	0.000
87	A	104	MET	0	0.001	0.001	31.933	0.001	0.001	0.000	0.000	0.000	0.000
88	A	105	ARG	1	0.839	0.928	29.565	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	106	ILE	0	0.028	0.035	26.874	0.006	0.006	0.000	0.000	0.000	0.000
90	A	107	PRO	0	0.031	0.019	25.369	0.005	0.005	0.000	0.000	0.000	0.000
91	A	108	ALA	0	-0.024	-0.005	24.084	0.004	0.004	0.000	0.000	0.000	0.000
92	A	109	LEU	0	-0.002	-0.006	23.528	0.009	0.009	0.000	0.000	0.000	0.000
93	A	110	ASN	0	0.007	-0.002	21.183	0.012	0.012	0.000	0.000	0.000	0.000
94	A	111	ALA	0	-0.009	0.000	19.705	0.008	0.008	0.000	0.000	0.000	0.000
95	A	112	TYR	0	0.014	0.012	18.610	0.013	0.013	0.000	0.000	0.000	0.000
96	A	113	MET	0	0.007	0.014	17.974	0.021	0.021	0.000	0.000	0.000	0.000
97	A	114	LYS	1	0.944	0.982	15.261	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	115	SER	0	0.033	0.010	13.765	0.023	0.023	0.000	0.000	0.000	0.000
99	A	116	LEU	0	-0.004	-0.003	13.361	0.040	0.040	0.000	0.000	0.000	0.000
100	A	117	LEU	0	-0.060	-0.039	12.616	0.042	0.042	0.000	0.000	0.000	0.000
101	A	118	SER	0	-0.042	-0.022	9.628	0.008	0.008	0.000	0.000	0.000	0.000
102	A	119	LEU	0	-0.079	-0.017	8.754	0.095	0.095	0.000	0.000	0.000	0.000
103	A	120	PRO	0	0.019	0.013	7.446	0.060	0.060	0.000	0.000	0.000	0.000
104	A	121	VAL	0	0.112	0.054	5.985	-0.299	-0.299	0.000	0.000	0.000	0.000
105	A	122	TRP	0	-0.028	-0.025	8.617	-0.254	-0.254	0.000	0.000	0.000	0.000
106	A	123	VAL	0	-0.004	-0.005	11.537	-0.107	-0.107	0.000	0.000	0.000	0.000
107	A	124	LEU	0	-0.021	-0.002	9.380	-0.093	-0.093	0.000	0.000	0.000	0.000
108	A	125	MET	0	-0.058	-0.025	12.750	-0.073	-0.073	0.000	0.000	0.000	0.000
109	A	126	ASP	-1	-0.806	-0.882	14.427	0.224	0.224	0.000	0.000	0.000	0.000
110	A	127	GLU	-1	-0.907	-0.948	17.470	0.130	0.130	0.000	0.000	0.000	0.000
111	A	128	ASP	-1	-0.776	-0.888	20.510	0.143	0.143	0.000	0.000	0.000	0.000
112	A	129	VAL	0	-0.017	-0.005	16.058	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	130	ARG	1	0.811	0.894	15.715	-0.200	-0.200	0.000	0.000	0.000	0.000
114	A	131	ILE	0	0.014	-0.012	18.749	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	132	PHE	0	-0.070	-0.015	20.735	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	133	PHE	0	0.026	-0.020	17.648	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	134	TYR	0	0.020	0.061	19.833	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	135	GLN	0	-0.050	-0.019	22.471	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	136	SER	0	0.008	-0.029	25.523	0.001	0.001	0.000	0.000	0.000	0.000
120	A	137	PRO	0	0.034	0.001	28.590	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	138	TYR	0	0.085	0.056	31.973	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	139	ASP	-1	-0.774	-0.849	27.617	0.054	0.054	0.000	0.000	0.000	0.000
123	A	140	SER	0	-0.076	-0.061	30.401	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	141	GLU	-1	-0.821	-0.921	31.602	0.027	0.027	0.000	0.000	0.000	0.000
125	A	142	GLN	0	-0.019	-0.018	32.819	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	143	VAL	0	0.003	0.026	30.356	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	144	PRO	0	-0.020	-0.019	33.637	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	145	GLN	0	0.032	0.015	36.750	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	146	ALA	0	0.037	0.027	35.287	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	147	LEU	0	-0.002	0.002	34.816	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	148	ARG	1	0.904	0.953	37.924	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	149	ARG	1	0.911	0.964	37.214	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	150	LEU	0	-0.018	-0.014	35.943	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	151	ARG	1	0.903	0.951	40.063	0.000	0.000	0.000	0.000	0.000	0.000
135	A	152	PRO	0	0.018	0.041	41.933	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	153	ARG	1	0.953	0.971	41.916	0.002	0.002	0.000	0.000	0.000	0.000
137	A	169	ARG	1	0.890	0.948	44.656	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	170	MET	0	-0.010	-0.016	46.503	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	171	ALA	0	-0.021	-0.001	49.956	0.001	0.001	0.000	0.000	0.000	0.000
140	A	172	ALA	0	0.061	0.026	52.726	0.000	0.000	0.000	0.000	0.000	0.000
141	A	173	PRO	0	-0.032	-0.014	52.719	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	174	ARG	1	0.960	0.995	55.878	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	175	ALA	0	-0.010	-0.010	59.618	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	176	GLU	-1	-0.925	-0.947	62.925	0.010	0.010	0.000	0.000	0.000	0.000
145	A	177	ALA	0	-0.007	0.014	66.591	0.000	0.000	0.000	0.000	0.000	0.000
146	A	178	LEU	0	-0.041	-0.019	69.330	0.000	0.000	0.000	0.000	0.000	0.000
147	A	179	PHE	0	-0.004	-0.038	71.889	0.000	0.000	0.000	0.000	0.000	0.000
148	A	180	ASP	-1	-0.864	-0.930	73.293	0.010	0.010	0.000	0.000	0.000	0.000
149	A	181	PHE	0	-0.026	-0.014	70.275	0.000	0.000	0.000	0.000	0.000	0.000
150	A	182	THR	0	-0.036	-0.014	73.579	0.000	0.000	0.000	0.000	0.000	0.000
151	A	183	GLY	0	-0.002	-0.005	72.025	0.000	0.000	0.000	0.000	0.000	0.000
152	A	184	ASN	0	-0.009	-0.008	72.408	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	185	SER	0	-0.038	-0.026	70.183	0.000	0.000	0.000	0.000	0.000	0.000
154	A	186	LYS	1	0.933	0.955	69.805	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	187	LEU	0	0.015	0.008	63.417	0.000	0.000	0.000	0.000	0.000	0.000
156	A	188	GLU	-1	-0.878	-0.927	66.179	0.013	0.013	0.000	0.000	0.000	0.000
157	A	189	LEU	0	-0.030	-0.007	64.826	0.000	0.000	0.000	0.000	0.000	0.000
158	A	190	ASN	0	0.014	0.008	68.113	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	191	PHE	0	-0.043	-0.027	68.064	0.000	0.000	0.000	0.000	0.000	0.000
160	A	192	LYS	1	0.916	0.952	71.510	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	193	ALA	0	0.014	0.015	72.114	0.000	0.000	0.000	0.000	0.000	0.000
162	A	194	GLY	0	0.009	0.011	71.362	0.000	0.000	0.000	0.000	0.000	0.000
163	A	195	ASP	-1	-0.806	-0.876	68.545	0.012	0.012	0.000	0.000	0.000	0.000
164	A	196	VAL	0	-0.032	-0.021	63.226	0.000	0.000	0.000	0.000	0.000	0.000
165	A	197	ILE	0	-0.032	-0.001	62.455	0.001	0.001	0.000	0.000	0.000	0.000
166	A	198	PHE	0	-0.007	-0.012	58.202	0.000	0.000	0.000	0.000	0.000	0.000
167	A	199	LEU	0	-0.040	-0.030	57.140	0.000	0.000	0.000	0.000	0.000	0.000
168	A	200	LEU	0	-0.026	-0.012	55.494	0.001	0.001	0.000	0.000	0.000	0.000
169	A	201	SER	0	-0.019	-0.020	54.239	0.001	0.001	0.000	0.000	0.000	0.000
170	A	202	ARG	1	0.934	0.987	54.977	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	203	ILE	0	0.013	0.025	56.272	0.001	0.001	0.000	0.000	0.000	0.000
172	A	204	ASN	0	0.012	-0.012	57.956	0.000	0.000	0.000	0.000	0.000	0.000
173	A	205	LYS	1	0.919	0.953	60.073	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	206	ASP	-1	-0.891	-0.954	61.818	0.010	0.010	0.000	0.000	0.000	0.000
175	A	207	TRP	0	0.000	0.016	62.988	0.000	0.000	0.000	0.000	0.000	0.000
176	A	208	LEU	0	0.001	-0.013	59.368	0.000	0.000	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.897	-0.923	57.259	0.020	0.020	0.000	0.000	0.000	0.000
178	A	210	GLY	0	0.025	0.003	59.204	0.000	0.000	0.000	0.000	0.000	0.000
179	A	211	THR	0	-0.054	-0.037	59.476	0.000	0.000	0.000	0.000	0.000	0.000
180	A	212	VAL	0	0.014	-0.014	62.314	0.000	0.000	0.000	0.000	0.000	0.000
181	A	213	ARG	1	0.909	0.929	64.704	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	214	GLY	0	0.017	0.028	63.959	0.000	0.000	0.000	0.000	0.000	0.000
183	A	215	ALA	0	-0.018	0.008	64.797	0.000	0.000	0.000	0.000	0.000	0.000
184	A	216	THR	0	0.030	0.008	60.405	0.000	0.000	0.000	0.000	0.000	0.000
185	A	217	GLY	0	0.010	0.016	63.236	0.000	0.000	0.000	0.000	0.000	0.000
186	A	218	ILE	0	0.002	-0.003	62.354	0.000	0.000	0.000	0.000	0.000	0.000
187	A	219	PHE	0	-0.006	-0.012	62.399	0.000	0.000	0.000	0.000	0.000	0.000
188	A	220	PRO	0	0.037	0.038	65.294	0.000	0.000	0.000	0.000	0.000	0.000
189	A	221	LEU	0	0.020	-0.013	62.174	0.000	0.000	0.000	0.000	0.000	0.000
190	A	222	SER	0	-0.036	-0.023	65.464	0.000	0.000	0.000	0.000	0.000	0.000
191	A	223	PHE	0	-0.003	-0.001	68.702	0.000	0.000	0.000	0.000	0.000	0.000
192	A	224	VAL	0	0.034	0.022	64.313	0.000	0.000	0.000	0.000	0.000	0.000
193	A	225	LYS	1	0.924	0.983	63.502	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	226	ILE	0	0.019	0.002	58.929	0.000	0.000	0.000	0.000	0.000	0.000
195	A	227	LEU	0	-0.064	-0.040	61.235	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	228	LYS	1	0.816	0.910	51.558	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	229	ASP	-1	-0.803	-0.910	54.758	0.013	0.013	0.000	0.000	0.000	0.000
198	A	230	PHE	0	-0.020	-0.018	52.187	0.001	0.001	0.000	0.000	0.000	0.000
199	A	231	PRO	0	-0.037	-0.017	47.870	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	232	GLU	-1	-0.887	-0.941	47.558	0.013	0.013	0.000	0.000	0.000	0.000
201	A	233	GLU	-1	-0.852	-0.915	45.435	0.021	0.021	0.000	0.000	0.000	0.000
202	A	234	ASP	-1	-0.936	-0.984	42.225	0.018	0.018	0.000	0.000	0.000	0.000
203	A	235	ASP	-1	-0.918	-0.937	41.881	0.020	0.020	0.000	0.000	0.000	0.000
204	A	236	PRO	0	-0.003	-0.019	38.562	0.001	0.001	0.000	0.000	0.000	0.000
205	A	237	THR	0	-0.077	-0.033	40.357	0.003	0.003	0.000	0.000	0.000	0.000
206	A	238	ASN	0	-0.061	-0.029	38.991	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	239	TRP	0	0.005	-0.015	43.206	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	240	LEU	0	-0.025	-0.004	45.677	0.001	0.001	0.000	0.000	0.000	0.000
209	A	241	ARG	1	0.876	0.930	47.210	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	242	CYS	0	-0.064	-0.028	50.568	0.002	0.002	0.000	0.000	0.000	0.000
211	A	243	TYR	0	0.007	-0.002	52.863	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	244	TYR	0	-0.045	-0.024	56.220	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	TYR	0	-0.021	-0.036	57.265	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	246	GLU	-1	-0.952	-0.971	61.001	0.018	0.018	0.000	0.000	0.000	0.000
215	A	247	ASP	-1	-0.878	-0.934	63.977	0.018	0.018	0.000	0.000	0.000	0.000
216	A	248	THR	0	-0.052	-0.018	67.497	0.000	0.000	0.000	0.000	0.000	0.000
217	A	249	ILE	0	0.001	0.000	65.323	0.000	0.000	0.000	0.000	0.000	0.000
218	A	250	SER	0	0.023	-0.005	61.501	0.000	0.000	0.000	0.000	0.000	0.000
219	A	251	THR	0	-0.043	-0.011	60.328	0.000	0.000	0.000	0.000	0.000	0.000
220	A	252	ILE	0	0.036	0.014	55.567	0.001	0.001	0.000	0.000	0.000	0.000
221	A	253	LYS	1	0.856	0.929	53.956	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	254	ASP	-1	-0.815	-0.885	50.893	0.025	0.025	0.000	0.000	0.000	0.000
223	A	255	ILE	0	-0.053	-0.030	48.118	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	256	ALA	0	0.022	0.016	46.643	0.001	0.001	0.000	0.000	0.000	0.000
225	A	257	VAL	0	-0.040	-0.025	41.407	0.000	0.000	0.000	0.000	0.000	0.000
226	A	258	GLU	-1	-0.881	-0.946	39.965	0.025	0.025	0.000	0.000	0.000	0.000
227	A	259	GLU	-1	-0.937	-0.977	36.705	0.045	0.045	0.000	0.000	0.000	0.000
228	A	260	ASP	-1	-0.773	-0.870	32.897	0.053	0.053	0.000	0.000	0.000	0.000
229	A	261	LEU	0	0.052	0.024	35.955	0.001	0.001	0.000	0.000	0.000	0.000
230	A	262	SER	0	-0.103	-0.093	34.527	0.000	0.000	0.000	0.000	0.000	0.000
231	A	263	SER	0	-0.092	-0.027	34.747	0.003	0.003	0.000	0.000	0.000	0.000
232	A	264	THR	0	0.024	0.008	35.632	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	265	PRO	0	-0.064	-0.016	36.947	0.001	0.001	0.000	0.000	0.000	0.000
234	A	266	LEU	0	0.007	-0.027	37.239	0.002	0.002	0.000	0.000	0.000	0.000
235	A	267	LEU	0	0.024	0.031	40.719	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	268	LYS	1	0.875	0.903	41.713	-0.049	-0.049	0.000	0.000	0.000	0.000
237	A	269	ASP	-1	-0.763	-0.862	40.012	0.043	0.043	0.000	0.000	0.000	0.000
238	A	270	LEU	0	0.001	0.004	43.495	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	271	LEU	0	-0.017	0.004	46.114	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	272	GLU	-1	-0.805	-0.878	45.284	0.028	0.028	0.000	0.000	0.000	0.000
241	A	273	LEU	0	-0.067	-0.026	45.353	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	274	THR	0	-0.025	-0.046	48.112	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	275	ARG	1	0.924	0.995	51.164	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	276	ARG	1	0.780	0.874	46.047	-0.028	-0.028	0.000	0.000	0.000	0.000
245	A	277	GLU	-1	-0.854	-0.912	51.132	0.021	0.021	0.000	0.000	0.000	0.000
246	A	278	PHE	0	-0.021	-0.022	53.496	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	279	GLN	0	-0.081	-0.036	55.583	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	280	ARG	1	0.910	0.967	56.804	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	281	GLU	-1	-0.864	-0.972	54.568	0.025	0.025	0.000	0.000	0.000	0.000
250	A	282	ASP	-1	-0.897	-0.941	56.070	0.023	0.023	0.000	0.000	0.000	0.000
251	A	283	ILE	0	0.010	0.005	54.003	0.000	0.000	0.000	0.000	0.000	0.000
252	A	284	ALA	0	-0.063	-0.027	54.237	0.001	0.001	0.000	0.000	0.000	0.000
253	A	285	LEU	0	-0.022	-0.009	48.461	0.000	0.000	0.000	0.000	0.000	0.000
254	A	286	ASN	0	0.010	-0.002	51.542	0.002	0.002	0.000	0.000	0.000	0.000
255	A	287	TYR	0	0.061	0.010	47.139	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	288	ARG	1	0.946	0.967	51.080	-0.030	-0.030	0.000	0.000	0.000	0.000
257	A	289	ASP	-1	-0.838	-0.918	49.921	0.040	0.040	0.000	0.000	0.000	0.000
258	A	290	ALA	0	-0.052	-0.031	48.366	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	291	GLU	-1	-0.939	-0.955	50.414	0.034	0.034	0.000	0.000	0.000	0.000
260	A	292	GLY	0	-0.082	-0.052	53.683	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	293	ASP	-1	-0.919	-0.949	54.500	0.032	0.032	0.000	0.000	0.000	0.000
262	A	294	LEU	0	-0.050	-0.016	53.981	0.001	0.001	0.000	0.000	0.000	0.000
263	A	295	VAL	0	0.037	0.018	49.527	0.000	0.000	0.000	0.000	0.000	0.000
264	A	296	ARG	1	0.868	0.936	50.696	-0.034	-0.034	0.000	0.000	0.000	0.000
265	A	297	LEU	0	0.002	-0.002	46.560	0.002	0.002	0.000	0.000	0.000	0.000
266	A	298	LEU	0	-0.050	-0.025	48.821	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	299	SER	0	0.003	-0.008	44.164	0.000	0.000	0.000	0.000	0.000	0.000
268	A	300	ASP	-1	-0.761	-0.881	40.058	0.050	0.050	0.000	0.000	0.000	0.000
269	A	301	GLU	-1	-0.838	-0.905	38.729	0.066	0.066	0.000	0.000	0.000	0.000
270	A	302	ASP	-1	-0.779	-0.898	41.278	0.045	0.045	0.000	0.000	0.000	0.000
271	A	303	VAL	0	-0.029	-0.018	40.857	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	304	ALA	0	0.012	-0.006	38.006	0.000	0.000	0.000	0.000	0.000	0.000
273	A	305	LEU	0	-0.016	0.013	39.735	0.002	0.002	0.000	0.000	0.000	0.000
274	A	306	MET	0	0.012	0.024	41.948	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	307	VAL	0	-0.059	-0.040	38.867	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	308	ARG	1	0.829	0.900	37.330	-0.066	-0.066	0.000	0.000	0.000	0.000
277	A	309	GLN	0	0.017	0.001	39.663	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	310	ALA	0	-0.001	-0.015	43.093	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	311	ARG	1	0.858	0.949	36.567	-0.056	-0.056	0.000	0.000	0.000	0.000
280	A	312	GLY	0	0.036	0.021	40.280	0.000	0.000	0.000	0.000	0.000	0.000
281	A	313	LEU	0	-0.043	-0.007	41.953	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	314	PRO	0	0.010	0.003	44.332	0.000	0.000	0.000	0.000	0.000	0.000
283	A	315	SER	0	0.014	0.012	42.812	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	316	GLN	0	0.008	0.016	44.910	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	317	LYS	1	0.851	0.902	43.554	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	318	ARG	1	0.892	0.948	39.970	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	319	LEU	0	0.000	-0.007	44.466	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	320	PHE	0	0.011	0.016	39.709	0.001	0.001	0.000	0.000	0.000	0.000
289	A	321	PRO	0	-0.006	-0.001	41.623	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	322	TRP	0	0.023	-0.001	41.105	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	323	LYS	1	0.861	0.926	45.938	-0.033	-0.033	0.000	0.000	0.000	0.000
292	A	324	LEU	0	0.006	0.002	47.202	0.001	0.001	0.000	0.000	0.000	0.000
293	A	325	HIS	0	0.022	0.016	50.665	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	326	ILE	0	-0.024	-0.003	52.159	0.001	0.001	0.000	0.000	0.000	0.000
295	A	327	THR	0	0.051	0.023	55.462	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	328	GLN	0	0.041	0.017	58.251	0.001	0.001	0.000	0.000	0.000	0.000
297	A	329	LYS	1	0.794	0.909	55.514	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	330	ASP	-1	-0.924	-0.950	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)